Table 1.

Statistics of structure determination and refinement

	Nativea (λ=0.9793)	SeMetb (λ=0.97887)	PCMBSc (λ=1.5418)	UO2OAc2d (λ=1.5418)
Resolution (Å)	25–1.5	50–2.0	25–2.2	25–2.5
Completeness (%)	99.9 (99.3)e	99.8 (99.4)	99.8 (99.6)	93.2 (93.9)
Rsym (%)f	7.1 (21.7)	5.5 (21.9)	6.9 (47.7)	5.6 (28.7)
Riso (%)g			31.2	19.2
Number of sites		6	3	1
Refined structure
R (%)h	18.3
Rfree (%)h	21.8
RMSD from ideal values
Bonds (Å)	0.022
Angles (°)	1.982
Ramachandran plot (%)
Most favored	92.6
Allowed regions	6.1
Generous	0.9
Disallowed	0.4
Number of atomsi	2337

^aCollected at NSLS.

^bCollected at CHESS.

^cPCMBS: 4-(Chloromercuri)benzene sulfonic acid, sodium salt; collected in-house on an R-AXIS IV system using CuKα radiation.

^dUO₂OAc₂: Uranyl acetate dihydrate; collected in-house on an R-AXIS IV system using CuKα radiation.

^eNumbers in parentheses correspond to the highest resolution shell (1.54–1.50 Å for Native, 2.07–2.00 Å for SeMet, 2.28–2.20 Å for PCMBS, and 2.59–2.50 Å for UO₂OAc₂).

^fR_sym = Σ|I – <I>|/Σ(I), where I is the observed intensity and <I> is the average intensity of symmetry related reflections, respectively.

^gR_iso = Σ|F_PH – F_P|/ΣF_PH, where F_PH and F_P are the derivative and native structure factors, respectively.

^hR and R_free = Σ||F_obs|– k|F_calc||/ Σ|F_obs|, where 5% of the reflections were omitted for the calculation of R_free.

ⁱ254 protein residues (14-267), 3 acetate and 226 water molecules.