5PAM
Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
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 | 2007-10-25 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.800100 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 94.740, 94.740, 116.540 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.630 - 1.600 |
R-factor | 0.1709 |
Rwork | 0.170 |
R-free | 0.19000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.020 |
RMSD bond angle | 1.917 |
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] | 49.630 | 49.630 | 1.640 |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.078 | 0.032 | 0.665 |
Rmeas | 0.084 | 0.035 | 0.717 |
Total number of observations | 448279 | ||
Number of reflections | 68815 | 839 | 5116 |
<I/σ(I)> | 14.78 | 40.2 | 2.86 |
Completeness [%] | 97.8 | 91.4 | 99.9 |
Redundancy | 6.51 | ||
CC(1/2) | 0.998 | 0.998 | 0.729 |
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 |