4ZXX

FACTOR VIIA IN COMPLEX WITH THE INHIBITOR N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-03
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	95.280, 95.280, 118.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.010 - 2.600
R-factor	0.2208
Rwork	0.218
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
RMSD bond length	0.009
RMSD bond angle	1.180
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.195
Number of reflections	17398
<I/σ(I)>	13.5	2.6
Completeness [%]	99.9	100
Redundancy	13.4	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	100 mM MES, pH 6.0, 20 mM CACL2, 17.5%(W/V) PEG 6000