3S6G

Crystal structures of Seleno-substituted mutant mmNAGS in space group P212121

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	298
Detector technology	CCD
Collection date	2010-11-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97471, 0.97921, 0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	113.426, 117.470, 149.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.969 - 2.668
R-factor	0.1851
Rwork	0.183
R-free	0.25560
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.210
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.730
High resolution limit [Å]	2.660	2.660
Rmerge	0.072	0.577
Number of reflections	104589
<I/σ(I)>	36.8	2.6
Completeness [%]	99.8	98.1
Redundancy	7.2	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	25% PEG3350, 200 mM sodium malonate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K