3NYD
Crystal Structure of Kemp Eliminase HG-2 Complexed with Transition State Analog 5-Nitro Benzotriazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-06-10 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.99 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 75.766, 78.054, 98.203 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.080 - 1.230 |
R-factor | 0.15878 |
Rwork | 0.157 |
R-free | 0.19597 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.028 |
RMSD bond angle | 2.354 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.12) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.104 | 34.081 | 1.300 |
High resolution limit [Å] | 1.230 | 3.890 | 1.230 |
Rmerge | 0.033 | 0.338 | |
Number of reflections | 166622 | ||
<I/σ(I)> | 10.3 | 18.7 | 2 |
Completeness [%] | 98.8 | 86.8 | 96.4 |
Redundancy | 3.5 | 3.4 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | 0.1M sodium acetate, 2M ammonium sulfate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K |