3NYZ
Crystal Structure of Kemp Elimination Catalyst 1A53-2
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 | 2009-06-23 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.013 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.000, 46.310, 126.980 |
| Unit cell angles | 90.00, 91.96, 90.00 |
Refinement procedure
| Resolution | 36.730 - 1.514 |
| R-factor | 0.2034 |
| Rwork | 0.202 |
| R-free | 0.25110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.243 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.980 | 1.600 |
| High resolution limit [Å] | 1.510 | 1.510 |
| Rmerge | 0.115 | 0.455 |
| Number of reflections | 67105 | |
| <I/σ(I)> | 5.2 | 2.1 |
| Completeness [%] | 99.4 | 99.9 |
| Redundancy | 2.9 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.1 bis-tris, 0.2 M ammonium acetate, 25% PEG 3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
