5P8X

humanized rat catechol O-methyltransferase in complex with N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.31A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-03-28
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	50.178, 54.172, 80.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.280 - 1.310
R-factor	0.1309
Rwork	0.130
R-free	0.15560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.762
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0062)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.280	40.280	1.350
High resolution limit [Å]	1.310	5.860	1.310
Rmerge	0.050	0.029	0.706
Rmeas	0.057	0.033	0.838
Total number of observations	220389
Number of reflections	52195	668	3135
<I/σ(I)>	13.4	34.81	1.58
Completeness [%]	97.6	94.9	80.2
Redundancy	4.22
CC(1/2)	0.999	0.999	0.583

Crystallization Conditions

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