4BS0
Crystal Structure of Kemp Eliminase HG3.17 E47N,N300D Complexed with Transition State Analog 6-Nitrobenzotriazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-02-25 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 76.080, 77.950, 98.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.339 - 1.090 |
| R-factor | 0.1252 |
| Rwork | 0.124 |
| R-free | 0.14520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nyd |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.308 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.300 | 1.130 |
| High resolution limit [Å] | 1.090 | 1.090 |
| Rmerge | 0.040 | 0.460 |
| Number of reflections | 225765 | |
| <I/σ(I)> | 32.1 | 4.9 |
| Completeness [%] | 93.1 | 57 |
| Redundancy | 12.2 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.9 | 1.1 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE, PH 5.9, SEEDING |
