5PAF
Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide;2,2,2-trifluoroacetic acid
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 | 2008-09-10 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.050, 95.050, 116.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.570 - 1.500 |
R-factor | 0.166 |
Rwork | 0.165 |
R-free | 0.18500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INHOUSE MODEL |
RMSD bond length | 0.023 |
RMSD bond angle | 2.169 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.580 | 1.540 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.057 | 0.655 |
Number of reflections | 84048 | |
<I/σ(I)> | 15.94 | 2.51 |
Completeness [%] | 97.9 | 99.1 |
Redundancy | 6.97 |
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 |