2GB4

Crystal structure of Thiopurine methyltransferase (18204406) from Mus musculus at 1.35 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-07-23
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	62.988, 70.554, 72.593
Unit cell angles	90.00, 115.70, 90.00

Refinement procedure

Resolution	35.900 - 1.250
R-factor	0.136
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bzg
RMSD bond length	0.012
RMSD bond angle	0.032
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.290
High resolution limit [Å]	1.250	2.690	1.250
Rmerge	0.033	0.025	0.325
Number of reflections	125498
<I/σ(I)>	15.4
Completeness [%]	79.4	87.2	46.9
Redundancy	2.7	4.7	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	5.6	293	5.0% Glycerol, 19.0% iso-Propanol, 19.0% PEG-4000, 0.1M Citrate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 293K