. 2009 Dec 29;38(6):2099–2110. doi: 10.1093/nar/gkp1151

Table 1.

Statistics on data collection, phasing and refinement

A. Data collection
Data set	Binary complex	Ternary complex	Se-Met (peak)
X-ray source	PF NW12A	PLS BL-4A	PLS BL-4A
Wavelength (Å)	1.00000	1.23990	0.97954
Space group	P321	P321	P321
a, b, c (Å)	136.3, 136.3, 79.92	136.3, 136.3, 79.83	136.3, 136.3, 83.28
α, β, γ (°)	90, 90, 120	90, 90, 120	90, 90, 120
Resolution range (Å)	50–2.50 (2.59–2.50)^a	50–1.77 (1.80–1.77)^a	50–2.73 (2.80–2.73)^a
Total/unique reflections	489 231/29 916	1 660 636/82 927	731 176/23 991
Completeness (%)	100.0 (100.0)^a	99.8 (96.5)^a	100.0 (100.0)^a
I/σ_I	39.5 (8.5)^a	80.7 (8.3)^a	45.5 (7.7)^a
R_merge ^b (%)	12.5 (41.7)^a	6.1 (41.9)^a	16.5 (65.5)^a
B. Phasing
Figure of merit for 20.0–3.10 Å range (before/after density modification)			0.30/0.72
C. Model refinement
Resolution range (Å)	20.0–2.50	20.0–1.77	20.0–2.73
R_work/R_free ^c (%)	18.1/23.1	18.0/20.5	19.0/24.7
Number of atoms/average B-factor (Å²)
Protein nonhydrogen atoms	4556/27.7	4563/22.5	4603/36.7
Water oxygen atoms	324/28.0	791/37.1	199/36.8
Ligand nonhydrogen atoms
Fe(III) ion	1/43.4	1/17.5	1/45.8
2-Oxoglutarate		10/21.8
Sulfate	20/51.5	20/46.4
Glycerol	6/58.8	6/44.0
R.M.S. deviations from ideal geometry
Bond lengths (Å)/angles (°)	0.008/1.21	0.007/1.07	0.010/1.25
Ramachandran plot
Most favorable (%)	89.5	90.3	89.3
Allowed (%)	9.9	9.7	10.5
Generously allowed (%)	0.6	0.0	0.2
Disallowed (%)	0.0	0.0	0.0

^aValues in parentheses refer to the highest resolution shell.

^bR_merge = ∑_h∑_i | I(h)_i – <I(h)> | /∑_h∑_i I(h)_i, where I(h) is the intensity of reflection h, ∑_h is the sum over all reflections, and ∑_i is the sum over i measurements of reflection h.