Table 2.

X-ray Data Collection and Refinement Statistics of the Flavodoxin-4–FMN Complex: (PDB ID 3EDO)

Data collection
Beamline	SSRL 11-1
Space group	P212121
Unit cell (Å)	a=44.56 b=52.03 c=156.75
Dataset	λ1SAD
Wavelength (Å)	0.97910
Resolution range (Å)	29.42–1.20
No. observations	434,233
No. unique reflections	114,258
Completeness (%)	99.4 (96.0)
Mean I/σ (I)	10.5 (2.5)
Rmerge on I (%)a	9.3 (58.2)
Rmeas on I (%)b	10.9 (70.5)
Rpim on I (%)c	5.5 (39.1)
Highest resolution shell	1.23–1.20
Model and refinement statistics
Dataset used in refinement	λ1SAD
No. reflections (total)d	114,155
No. reflections (test)	5,724
Cutoff criteria	|F|>0
Rcryst (%)e	13.6
Rfree (%)e	16.0
Stereochemical parameters
Bond lengths (Å)	0.012
Bond angles (°)	1.42
MolProbity clash score	2.3
Ramachandran plot (%)f	98.8 (0)
Rotamer outliers (%)	0.72
Average isotropic B-value (Å2)g	15.8/9.8
Wilson B-value (Å2)	10.3
ESU based on Rfree (Å)h	0.034
No. protein residues/chains	300/2
No. water molecules	616
Ligandsi	2 FMN, 8 EDO

Values in parentheses are for the highest resolution shell.

^aR_merge=Σ_hklΣ_i|I_i(hkl)−(I(hkl))|/Σ_hkl Σ_i(hkl).

^bR_meas=Σ_hkl[N/(N-1)]^1/2Σ_i|I_i(hkl)−(I(hkl))|/Σ_hklΣ_iI_i(hkl).³¹

^cR_p.i.m (precision-indicating R_merge)=Σ_hkl[(1/(N−1)] ^½ Σ_i|I_i (hkl)−<I(hkl)>|/Σ_hklΣ_i I_i(hkl).^32,33

^dTypically, the number of unique reflections used in refinement is slightly less than the total number that were integrated and scaled. Reflections are excluded owing to negative intensities and rounding errors in the resolution limits and unit-cell parameters.

^eR_cryst=Σ_hklǁF_obs|−|F_calcǁ/Σ_hkl|F_obs|, where F_calc and F_obs are the calculated and observed structure-factor amplitudes, respectively. R_free is the same as R_cryst but for 5.0% of the total reflections chosen at random and omitted from refinement.

^fPercentage of residues in favored regions of Ramachandran plot (No. outliers in parenthesis).

^gValues correspond to Flavodoxin-4/FMN.

^hEstimated overall coordinate error.³⁴

ⁱFMN (flavin mononucleotide), EDO (1,2-ethanediol).