5P9U

humanized rat catechol O-methyltransferase in complex with SAH and 6-bromo-8-hydroxy-3H-quinazolin-4-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-06
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 32 2 1
Unit cell lengths	50.420, 50.420, 168.262
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.670 - 1.420
R-factor	0.2107
Rwork	0.209
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.021
RMSD bond angle	1.961
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0077)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.660	43.660	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.048	0.030	1.793
Rmeas	0.050	0.031	1.858
Total number of observations	903521
Number of reflections	47849	647	3469
<I/σ(I)>	25.84	75.87	1.45
Completeness [%]	99.8	99.5	99.6
Redundancy	18.88
CC(1/2)	1.000	1.000	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295	AMMONIUM SULPHATE, CHES, PH 9