3CK1
CRYSTAL STRUCTURE OF a putative thioesterase (REUT_A2179) FROM RALSTONIA EUTROPHA JMP134 AT 1.74 A RESOLUTION
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-20 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97916, 0.97959, 0.91837 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 77.067, 77.067, 242.859 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.298 - 1.740 |
| R-factor | 0.175 |
| Rwork | 0.174 |
| R-free | 0.19600 |
| Structure solution method | MAD |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.676 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | SHELX |
| Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.298 | 29.298 | 1.790 |
| High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
| Rmerge | 0.100 | 0.069 | 0.812 |
| Total number of observations | 10142 | 19877 | |
| Number of reflections | 45201 | ||
| <I/σ(I)> | 4.6 | 6.4 | 0.9 |
| Completeness [%] | 100.0 | 98 | 100 |
| Redundancy | 14.1 | 16.1 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | NANODROP, 4.3M NaCl, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
