7K4Q
Crystal structure of Kemp Eliminase HG3 in complex with the transition state analog 6-nitrobenzotriazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-02-17 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.640, 58.970, 88.760 |
Unit cell angles | 90.00, 104.94, 90.00 |
Refinement procedure
Resolution | 48.590 - 1.280 |
R-factor | 0.1685 |
Rwork | 0.168 |
R-free | 0.19000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bs0 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.821 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (dev_3965) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.590 | 1.323 |
High resolution limit [Å] | 1.277 | 1.277 |
Number of reflections | 126111 | 12643 |
<I/σ(I)> | 10.07 | |
Completeness [%] | 96.3 | |
Redundancy | 6.4 | |
CC(1/2) | 0.999 | 0.919 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 2 M ammonium sulfate and 5% isopropanol |