4UBI
KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 3.70 MGy at 100K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9393 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 48.533, 101.044, 222.282 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.990 - 2.240 |
| R-factor | 0.178 |
| Rwork | 0.175 |
| R-free | 0.23170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4qwm |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.023 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: dev_1639)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.990 | 2.310 |
| High resolution limit [Å] | 2.240 | 2.240 |
| Rmerge | 0.141 | 1.519 |
| Number of reflections | 26772 | |
| <I/σ(I)> | 10.5 | 1.3 |
| Completeness [%] | 99.8 | 99.6 |
| Redundancy | 6.1 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4.6 | 298 | 100MM PEG2000, 0.1M MES, PH 4.6, VAPOR DIFFUSION, TEMPERATURE 298K |
