4K9Z

Crystal structure of a putative thiol-disulfide oxidoreductase from Bacteroides vulgatus (target NYSGRC-011676), space group P6222

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	2012-10-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 62 2 2
Unit cell lengths	60.960, 60.960, 173.890
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	9.977 - 1.800
R-factor	0.2023
Rwork	0.200
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2lja
RMSD bond length	0.007
RMSD bond angle	1.206
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.963	34.778	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.076	0.026	0.721
Total number of observations		12949	58988
Number of reflections	18641
<I/σ(I)>	24.5	22.6	1.1
Completeness [%]	99.9	97.5	100
Redundancy	21.3	18.4	22.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	Protein (10 mM Hepes, pH 7.8, 150 mM NaCl, 10% glycerol); Reservoir (2.0 M Ammonium sulfate; Cryoprotection (20% glycerol), temperature 298K, VAPOR DIFFUSION, SITTING DROP