2WUW
Crystallographic analysis of counter-ion effects on subtilisin enzymatic action in acetonitrile (native data)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX10.1 |
| Synchrotron site | SRS |
| Beamline | PX10.1 |
| Temperature [K] | 287 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.668, 55.314, 75.989 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.720 - 2.230 |
| R-factor | 0.18531 |
| Rwork | 0.182 |
| R-free | 0.24922 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sca |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.856 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.720 | 2.310 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmerge | 0.130 | 0.270 |
| Number of reflections | 10557 | |
| <I/σ(I)> | 16.6 | 9.2 |
| Completeness [%] | 98.2 | 9.2 |
| Redundancy | 12.2 | 9.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | SUBTILISIN WAS CRYSTALLIZED BY THE BATCH METHOD FROM BUFFER SOLUTION SATURATED WITH NA2SO4 ABOUT 13% (W/V) AS PRECIPITANT (PETSKO AND TSERNOGLOU 1976). |
