4W1Q
KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 7.39 MGy TEMP 150K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 150 |
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 | 49.425, 101.639, 223.689 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.448 - 2.120 |
R-factor | 0.1964 |
Rwork | 0.194 |
R-free | 0.25040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4qwm |
RMSD bond length | 0.008 |
RMSD bond angle | 1.066 |
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] | 46.270 | 2.180 |
High resolution limit [Å] | 2.120 | 2.120 |
Rmerge | 0.126 | 0.980 |
Number of reflections | 32527 | |
<I/σ(I)> | 9.5 | 1.8 |
Completeness [%] | 99.8 | 100 |
Redundancy | 6.2 | 6.1 |
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 |