5PB4
human factor VIIa in complex with 1-[[3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea at 2.43A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-06-06 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.54177 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.345, 95.345, 117.608 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.670 - 2.430 |
R-factor | 0.2013 |
Rwork | 0.200 |
R-free | 0.22980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.013 |
RMSD bond angle | 1.762 |
Data reduction software | DENZO |
Data scaling software | SADABS |
Phasing software | PHASER |
Refinement software | REFMAC (5.4.0077) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.670 | 2.520 |
High resolution limit [Å] | 2.430 | 2.430 |
Rmerge | 0.132 | 0.610 |
Number of reflections | 21062 | |
<I/σ(I)> | 19.26 | 3.29 |
Completeness [%] | 99.7 | 98 |
Redundancy | 15.36 | 12.2 |
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 |