Table 1. Data collection and refinement... | Rockefeller University Press

Table 1.

Data collection and refinement statistics

	DR401Vim-71Cit_66-78	DR401Vim-64Cit_59-71	DR401Vim-64-69-71Cit_59-71	DR401Agg-93-95Cit_89-103	DR402Vim_66-78	DR402Vim-71Cit_66-78	DR404Vim-71Cit_66-78
Space group	C222₁	C222₁	C222₁	C222₁	C222₁	C222₁	C222₁
Cell dimensions
a,b,c (Å)	67.9, 177.8, 76.7	67.1, 183.4, 77.3	67.2, 183.6, 77.4	67.1, 182.5, 77.5	66.4, 182.5, 77.81	67.0, 182.9, 77.4	67.4, 183.0, 77.5
Resolution (Å)	62.73-2.30 (2.42-2.30)	48.84-2.41 (2.54-2.41)	91.26-2.20 (2.32-2.20)	62.97-1.95 (2.06-1.95)	62.43-1.70 (1.79-1.70)	62.93-2.0 (2.11-2.0)	45.75-1.65 (1.74-1.65)
Total no. observations	120743 (17589)	88651 (13122)	109458 (16044)	222923 (18256)	334634 (49187)	228336 (33111)	415853 (59544)
No. unique observations	20836 (2991)	18858 (2717)	23984 (3509)	34301 (4325)	52300 (7557)	32616 (4690)	58009 (8355)
Multiplicity	5.8 (5.9)	4.7 (4.8)	4.6 (4.6)	6.5 (4.2)	6.4 (6.5)	7.0 (7.1)	7.2 (7.1)
R_merge	14.7 (49.5)	15.8 (49.3)	15.5 (60)	12.2 (45.7)	10.5 (58.8)	12.2 (49.7)	10.0 (47.2)
R_pim^a	6.7 (22.3)	8.2 (25.4)	8 (31.2)	5.1 (24.4)	4.4 (24.3)	5 (20.1)	4.0 (18.9)
<I/σI>	9.5 (3.4)	7.3 (3.0)	7.6 (2.6)	11.3 (2.6)	12.3 (2.9)	12.5 (3.5)	10.6 (3.3)
Completeness (%)	100 (100)	99.9 (100)	97.5 (98.3)	97.5 (85.8)	99.8 (99.8)	100 (100)	100 (100)
Refinement Statistics
Non-hydrogen atoms	3500	3428	3603	3728	3833	3672	3866
Protein	3145	3136	3152	3168	3238	3204	3291
Water	292	239	354	470	535	397	466
Ligand	61	53	97	90	60	71	109
R_factor/R_free^b^c	17.8/22.0	18.9/23.1	17.1/20.7	16.5/20.9	16.2/18.8	16.1/20.3	16.3/18.6
Rms deviations from ideality
Bond lengths (Å)	0.0049	0.0034	0.0075	0.0062	0.0046	0.007	0.0053
Bond angles (°)	1.015	1.018	1.341	1.059	1.035	1.113	1.03
Dihedrals (°)	14.1	14.3	14.7	13.9	15.2	16.1	14.5
Ramachandran plot
Favored regions (%)	98.4	98.1	97.9	98.7	99	98.2	98.2
Allowed regions (%)	1.6	1.9	2.1	1.3	1	1.8	1.8

	DR401Vim-71Cit_66-78	DR401Vim-64Cit_59-71	DR401Vim-64-69-71Cit_59-71	DR401Agg-93-95Cit_89-103	DR402Vim_66-78	DR402Vim-71Cit_66-78	DR404Vim-71Cit_66-78
Space group	C222₁	C222₁	C222₁	C222₁	C222₁	C222₁	C222₁
Cell dimensions
a,b,c (Å)	67.9, 177.8, 76.7	67.1, 183.4, 77.3	67.2, 183.6, 77.4	67.1, 182.5, 77.5	66.4, 182.5, 77.81	67.0, 182.9, 77.4	67.4, 183.0, 77.5
Resolution (Å)	62.73-2.30 (2.42-2.30)	48.84-2.41 (2.54-2.41)	91.26-2.20 (2.32-2.20)	62.97-1.95 (2.06-1.95)	62.43-1.70 (1.79-1.70)	62.93-2.0 (2.11-2.0)	45.75-1.65 (1.74-1.65)
Total no. observations	120743 (17589)	88651 (13122)	109458 (16044)	222923 (18256)	334634 (49187)	228336 (33111)	415853 (59544)
No. unique observations	20836 (2991)	18858 (2717)	23984 (3509)	34301 (4325)	52300 (7557)	32616 (4690)	58009 (8355)
Multiplicity	5.8 (5.9)	4.7 (4.8)	4.6 (4.6)	6.5 (4.2)	6.4 (6.5)	7.0 (7.1)	7.2 (7.1)
R_merge	14.7 (49.5)	15.8 (49.3)	15.5 (60)	12.2 (45.7)	10.5 (58.8)	12.2 (49.7)	10.0 (47.2)
R_pim^a	6.7 (22.3)	8.2 (25.4)	8 (31.2)	5.1 (24.4)	4.4 (24.3)	5 (20.1)	4.0 (18.9)
<I/σI>	9.5 (3.4)	7.3 (3.0)	7.6 (2.6)	11.3 (2.6)	12.3 (2.9)	12.5 (3.5)	10.6 (3.3)
Completeness (%)	100 (100)	99.9 (100)	97.5 (98.3)	97.5 (85.8)	99.8 (99.8)	100 (100)	100 (100)
Refinement Statistics
Non-hydrogen atoms	3500	3428	3603	3728	3833	3672	3866
Protein	3145	3136	3152	3168	3238	3204	3291
Water	292	239	354	470	535	397	466
Ligand	61	53	97	90	60	71	109
R_factor/R_free^b^c	17.8/22.0	18.9/23.1	17.1/20.7	16.5/20.9	16.2/18.8	16.1/20.3	16.3/18.6
Rms deviations from ideality
Bond lengths (Å)	0.0049	0.0034	0.0075	0.0062	0.0046	0.007	0.0053
Bond angles (°)	1.015	1.018	1.341	1.059	1.035	1.113	1.03
Dihedrals (°)	14.1	14.3	14.7	13.9	15.2	16.1	14.5
Ramachandran plot
Favored regions (%)	98.4	98.1	97.9	98.7	99	98.2	98.2
Allowed regions (%)	1.6	1.9	2.1	1.3	1	1.8	1.8

R_p.i.m = Σ_hkl [1/(N − 1)]^1/2 Σ_i | I_{hkl, i} − <I_hkl> | / Σ_hkl <I_hkl>

R_factor = (Σ | |F_o| − |F_c| |) / (Σ |F_o|) − for all data except as indicated in footnote c.

5% of data were used for the R_free calculation. Values in parentheses refer to the highest resolution bin.

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