5PAV
Crystal Structure of Factor VIIa in complex with N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-02-19 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.54178 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.200, 95.200, 116.316 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.650 - 1.400 |
R-factor | 0.1892 |
Rwork | 0.189 |
R-free | 0.19670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
Data reduction software | XDS |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER (2.1.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.280 |
High resolution limit [Å] | 1.240 | 2.670 | 1.240 |
Rmerge | 0.056 | 0.038 | |
Total number of observations | 923374 | ||
Number of reflections | 114725 | ||
<I/σ(I)> | 13.2 | ||
Completeness [%] | 75.9 | 99.9 | 1.1 |
Redundancy | 8 | 9.8 | 1 |
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 |