7BGU
Mason-Pfizer Monkey Virus Protease mutant C7A/D26N/C106A in complex with peptidomimetic inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X13 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-11-30 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.81500 |
Spacegroup name | P 1 |
Unit cell lengths | 29.068, 67.893, 69.739 |
Unit cell angles | 77.07, 83.34, 83.18 |
Refinement procedure
Resolution | 42.863 - 2.433 |
R-factor | 0.1825 |
Rwork | 0.180 |
R-free | 0.23620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6s1v chain B |
RMSD bond length | 0.008 |
RMSD bond angle | 1.092 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.870 | 2.580 |
High resolution limit [Å] | 2.430 | 2.430 |
Rmerge | 0.062 | 0.363 |
Rmeas | 0.071 | 0.421 |
Number of reflections | 19062 | 3023 |
<I/σ(I)> | 15.5 | 3.83 |
Completeness [%] | 99.0 | 98 |
Redundancy | 3.94 | |
CC(1/2) | 0.999 | 0.931 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 292 | Protein solution: 8.5 mg/mL protein with 1.2-fold molar excess (relative to dimeric protein) of the inhibitor, 10 mM Tris buffer pH 7.4; Reservoir solution: 0.1 M sodium citrate buffer, 6% PEG8000, 5% propan-2-ol; |