5PAT
Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-(3-chlorophenyl)acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-11-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.001500 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.160, 95.160, 116.130 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.110 - 1.600 |
R-factor | 0.1874 |
Rwork | 0.186 |
R-free | 0.21660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.245 |
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] | 29.130 | 29.130 | 1.640 |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.035 | 0.019 | 0.699 |
Rmeas | 0.049 | 0.025 | 0.986 |
Total number of observations | 52809 | ||
Number of reflections | 40686 | 429 | 2454 |
<I/σ(I)> | 9.28 | 25.55 | 1.21 |
Completeness [%] | 57.5 | 46.6 | 47.4 |
Redundancy | 1.3 | ||
CC(1/2) | 0.998 | 0.998 | 0.380 |
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 |