3QHX

Crystal Structure of Cystathionine gamma-synthase MetB (Cgs) from Mycobacterium ulcerans Agy99 bound to HEPES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-21
Detector	ADSC QUANTUM 315r
Spacegroup name	P 1 21 1
Unit cell lengths	80.963, 106.326, 100.548
Unit cell angles	90.00, 113.72, 90.00

Refinement procedure

Resolution	29.231 - 1.650
R-factor	0.15002
Rwork	0.148
R-free	0.18077
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qi6
RMSD bond length	0.028
RMSD bond angle	2.157
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.231	30.000	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.093	0.036	0.443
Number of reflections	182652
<I/σ(I)>	7.5
Completeness [%]	98.0	99.7	96.5
Redundancy	3.8	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	25.5% PEG4000, 15% glycerol, 170 mM ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 289K