5PAO
Crystal Structure of Factor VIIa in complex with (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide;hydrobromide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2008-05-26 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000800 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.170, 95.170, 116.830 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.570 - 1.400 |
R-factor | 0.1786 |
Rwork | 0.178 |
R-free | 0.18820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.437 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.580 | 47.580 | 1.440 |
High resolution limit [Å] | 1.400 | 6.260 | 1.400 |
Rmerge | 0.053 | 0.030 | 1.362 |
Rmeas | 0.057 | 0.032 | 1.501 |
Total number of observations | 876581 | ||
Number of reflections | 105474 | 1344 | 7723 |
<I/σ(I)> | 17.95 | 50.99 | 1.13 |
Completeness [%] | 99.9 | 99.3 | 99.9 |
Redundancy | 8.31 | ||
CC(1/2) | 0.999 | 0.999 | 0.470 |
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 |