6S1U
Crystal structure of dimeric M-PMV protease C7A/D26N/C106A mutant in complex with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-22 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 51.603, 29.413, 85.533 |
Unit cell angles | 90.00, 103.75, 90.00 |
Refinement procedure
Resolution | 48.300 - 1.900 |
R-factor | 0.19499 |
Rwork | 0.193 |
R-free | 0.23538 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sqf chain A |
RMSD bond length | 0.017 |
RMSD bond angle | 1.736 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.300 | 2.020 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.108 | 0.980 |
Rmeas | 0.124 | 1.146 |
Number of reflections | 20007 | 3082 |
<I/σ(I)> | 11.49 | 1.53 |
Completeness [%] | 99.1 | 95.9 |
Redundancy | 4.02 | 3.67 |
CC(1/2) | 0.997 | 0.969 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 292 | Protein solution: 6.8 mg/mL protein with 1.2-fold molar excess (relative to dimeric protein) of Pro-0A1-Val-PSA-Ala-Met-Thr (inhibitor), 10 mM Tris buffer pH 7.4; Reservoir solution: 0.1 M imidazole buffer, 1.2 M sodium acetate; |