Table 1. Summary of crystal parameters and data-collection and refinement statistics for SSO2064 (PDB code 3irb).

Values in parentheses are for the highest resolution shell.

	λ1 MADSe	λ2 MADSe	λ3 MADSe
Data collection
Space group	P4122
Unit-cell parameters (Å)	a = b = 75.17, c = 115.40
Wavelength (Å)	0.9184	0.9794	0.9792
Resolution range (Å)	26.9–1.80 (1.85–1.80)	26.9–1.80 (1.85–1.80)	29.1–1.91 (1.91–1.96)
No. of observations	221293	220707	170456
No. of unique reflections	31362	31365	26484
Completeness (%)	99.8 (99.3)	99.8 (99.3)	99.8 (99.9)
Mean I/σ(I)	13.2 (2.6)	13.0 (2.6)	12.0 (2.0)
Rmerge† on I (%)	8.8 (87.3)	8.8 (87.2)	12.9 (117.7)
Rmeas‡ on I (%)	9.5 (94.2)	9.5 (94.1)	14.0 (127.7)
Model and refinement statistics
Resolution range (Å)	26.9–1.80
No. of reflections (total)	31317§
No. of reflections (test)	1560
Completeness (%)	99.8
Data set used in refinement	λ1 MADSe
Cutoff criterion	|F| > 0
Rcryst¶	0.169
Rfree††	0.200
Stereochemical parameters
Restraints (r.m.s.d. observed)
Bond angles (°)	1.41
Bond lengths (Å)	0.014
Average isotropic B value (Å2)	29.4
ESU‡‡ based on Rfree	0.105
No. of protein residues/atoms	271/2187
No. of water/other solvent molecules and ions	201/10§§

^† R _merge = .

^‡ R _meas = (Diederichs & Karplus, 1997 ▶).

^§Typically, 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 systematic absences, negative intensities and rounding errors in the resolution limits and unit-cell parameters.

^¶ R _cryst = , 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.

^‡‡Estimated overall coordinate error (Collaborative Computational Project, Number 4, 1994 ▶; Cruickshank, 1999 ▶).

^§§Two Zn ions, two acetates and six sulfates.