3NQH

Crystal structure of a glycosyl hydrolase (BT_2959) from BACTEROIDES THETAIOTAOMICRON VPI-5482 at 2.11 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	CCD
Collection date	2009-04-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97852,0.97802
Spacegroup name	P 43 21 2
Unit cell lengths	78.923, 78.923, 166.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.801 - 2.110
R-factor	0.197
Rwork	0.195
R-free	0.23800
Structure solution method	MAD
RMSD bond length	0.011
RMSD bond angle	1.523
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.801	29.800	2.160
High resolution limit [Å]	2.110	9.440	2.110
Rmerge	0.119	0.047	0.923
Total number of observations		2141	14428
Number of reflections	31222
<I/σ(I)>	10.9	29.9	1.8
Completeness [%]	99.9	95.1	100
Redundancy	6.3	5.2	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	15.0000% Glycerol, 0.1700M NH4OAc, 25.5000% PEG-4000, 0.1M Citrate pH 5.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K