5PAC

human factor VIIa in complex with 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide at 1.50A

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	2008-08-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979000
Spacegroup name	P 41 21 2
Unit cell lengths	95.440, 95.440, 116.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.770 - 1.500
R-factor	0.2023
Rwork	0.202
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.005
RMSD bond angle	0.983
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.760	33.760	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.116	0.042	1.770
Rmeas	0.125	0.045	1.934
Total number of observations	590305
Number of reflections	86754	1084	6346
<I/σ(I)>	9.74	23.6	1.2
Completeness [%]	99.9	94.8	100
Redundancy	6.8
CC(1/2)	0.998	0.997	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	16 mg/ml protein in 20mM Tris/HCl pH 8.4, 5 mM benzamidine, 0.1 M NaCl, 50 mM CaCl2 mixed 1+1 with 32-35% AMMONIUM SULPHATE, 2% PEG 4000, 0.1 M Bicine-NaOH pH 8.5, 15% glycerol