6SRW
Kemp Eliminase HG3.17 mutant Q50F, E47N, N300D Complexed with Transition State Analog 6-Nitrobenzotriazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-11-24 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 0.8 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 75.970, 77.720, 97.350 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.440 - 1.450 |
Rwork | 0.153 |
R-free | 0.18510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bs0 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.440 | 1.502 |
High resolution limit [Å] | 1.450 | 1.450 |
Number of reflections | 101716 | 9970 |
<I/σ(I)> | 11.3 | |
Completeness [%] | 99.2 | |
Redundancy | 13.5 | |
CC(1/2) | 0.998 | 0.509 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 1.1 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE, PH 5.9, SEEDING |