5PAK
Crystal Structure of Factor VIIa in complex with N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide;hydrochloride
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-03-19 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.54178 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.402, 95.402, 116.322 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.730 - 1.560 |
R-factor | 0.1861 |
Rwork | 0.185 |
R-free | 0.20250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.181 |
Data reduction software | XDS |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.620 |
High resolution limit [Å] | 1.560 | 3.361 | 1.560 |
Rmerge | 0.062 | 0.042 | 0.445 |
Total number of observations | 218427 | ||
Number of reflections | 74176 | ||
<I/σ(I)> | 14.3 | ||
Completeness [%] | 96.4 | 95.7 | 93.2 |
Redundancy | 2.9 | 3.3 | 2.7 |
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 |