5PAI

human factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide at 1.73A

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	2008-10-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	P 41 21 2
Unit cell lengths	95.390, 95.390, 116.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.890 - 1.730
R-factor	0.1647
Rwork	0.164
R-free	0.18150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.016
RMSD bond angle	1.589
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0057)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.880	36.880	1.780
High resolution limit [Å]	1.730	7.760	1.730
Rmerge	0.059	0.025	0.300
Rmeas	0.064	0.027	0.324
Total number of observations	399215
Number of reflections	56045	701	3942
<I/σ(I)>	18.87	29.85	6.05
Completeness [%]	99.7	92.5	97.5
Redundancy	7.12
CC(1/2)	0.999	0.999	0.957

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