4OO3

Crystal structure of a putative oxidoreductase (PARMER_00841) from Parabacteroides merdae ATCC 43184 at 2.23 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91837,0.97895,0.97959
Spacegroup name	P 21 21 21
Unit cell lengths	48.437, 93.510, 95.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.528 - 2.230
R-factor	0.1883
Rwork	0.186
R-free	0.22350
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	1.046
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.528		2.310
High resolution limit [Å]	2.230	4.780	2.230
Rmerge	0.076	0.024	0.558
Number of reflections	21588	4011	3912
<I/σ(I)>	9.24	26.5	1.6
Completeness [%]	96.2	96	95.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M sodium acetate, 30.0% polyethylene glycol 4000, 0.1M tris hydrochloride pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K