5PAJ
Crystal Structure of Factor VIIa in complex with 1-(1-aminoisoquinolin-6-yl)-3-benzylurea
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-02-21 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.54178 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.460, 95.460, 117.584 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.140 - 1.700 |
R-factor | 0.2012 |
Rwork | 0.200 |
R-free | 0.22410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.013 |
RMSD bond angle | 1.431 |
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 | 1.810 |
High resolution limit [Å] | 1.750 | 3.770 | 1.750 |
Rmerge | 0.096 | 0.047 | 0.988 |
Total number of observations | 412144 | ||
Number of reflections | 102018 | ||
<I/σ(I)> | 7.7 | ||
Completeness [%] | 96.8 | 84.9 | 95.3 |
Redundancy | 4 | 4.1 | 2.9 |
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 |