5BOS

Structure of Acetobacter aceti PurE-S57C, partly oxidized form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	I 4 2 2
Unit cell lengths	99.584, 99.584, 164.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.609 - 1.712
R-factor	0.1358
Rwork	0.135
R-free	0.16130
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4ycb chain A
RMSD bond length	0.007
RMSD bond angle	1.049
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.750
High resolution limit [Å]	1.712	1.712
Rmerge		0.371
Number of reflections	44754
<I/σ(I)>	81.8	11.4
Completeness [%]	100.0	100
Redundancy	25.2	24.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	293	25% (v/v) PEG 4000, 0.1 M Tris-HCl, 0.2 M lithium sulfate