4KA0

Crystal structure of a putative thiol-disulfide oxidoreductase from Bacteroides vulgatus (target NYSGRC-011676), space group P21221

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	2012-02-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 2 21
Unit cell lengths	71.040, 90.510, 96.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.660 - 2.100
R-factor	0.2083
Rwork	0.205
R-free	0.26970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2lja
RMSD bond length	0.016
RMSD bond angle	1.714
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.510	42.623	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.084	0.035	0.565
Total number of observations		9198	41078
Number of reflections	37055
<I/σ(I)>	14.3	15.8	1.4
Completeness [%]	99.9	98.5	99.8
Redundancy	7.7	7.1	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	Protein (10 mM Hepes, pH 7.8, 150 mM NaCl, 10% glycerol); Reservoir (2000 mM Ammonium sulfate, 100 mM Sodium citrate/ Citric acid pH 5.5; Cryoprotection (20% glycerol), Vapor Diffusion, Sitting Drop, temperature 298K