4GWB

Crystal structure of putative Peptide methionine sulfoxide reductase from Sinorhizobium meliloti 1021

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	C 2 2 21
Unit cell lengths	44.778, 72.151, 97.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.200
R-factor	0.1599
Rwork	0.159
R-free	0.18020
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.298
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.220
High resolution limit [Å]	1.200	3.260	1.200
Rmerge	0.057	0.031	0.596
Number of reflections	94612
<I/σ(I)>	9.2
Completeness [%]	98.9	97.1	80.7
Redundancy	5.5	5.5	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2M CaCl2, 0.1M HEPES, pH 7.5, 30% PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 298K