3IVZ
Crystal structure of hyperthermophilic nitrilase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-03-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0723 |
Spacegroup name | P 41 |
Unit cell lengths | 59.174, 59.174, 127.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.910 - 1.570 |
R-factor | 0.13235 |
Rwork | 0.131 |
R-free | 0.17591 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1j31.pdb |
RMSD bond length | 0.015 |
RMSD bond angle | 1.533 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0092) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.590 |
High resolution limit [Å] | 1.570 | 1.570 |
Rmerge | 0.068 | 0.193 |
Number of reflections | 51424 | |
<I/σ(I)> | 11.8 | 1.7 |
Completeness [%] | 83.6 | 16 |
Redundancy | 5.5 | 1.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 35% PEG 550MME, 0.2M MgCl2, 0.2M TrisHCl pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |