3NZ1
Crystal Structure of Kemp Elimination Catalyst 1A53-2 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 | 2009-08-04 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.013 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 60.720, 60.720, 120.180 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 52.580 - 1.560 |
R-factor | 0.1742 |
Rwork | 0.172 |
R-free | 0.21040 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.027 |
RMSD bond angle | 2.397 |
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] | 52.585 | 40.060 | 1.640 |
High resolution limit [Å] | 1.560 | 4.930 | 1.560 |
Rmerge | 0.040 | 0.504 | |
Total number of observations | 4722 | 21420 | |
Number of reflections | 37246 | ||
<I/σ(I)> | 8.8 | 13.3 | 1.2 |
Completeness [%] | 99.8 | 95.8 | 100 |
Redundancy | 4 | 3.7 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 298 | 0.2 potassium sodium tartrate, 2M ammonium sulfate, 0.1 M sodium citrate/citric acid, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K |