2RAZ
4-(methylthio)nitrobenzene in complex with T4 lysozyme L99A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 110 |
Detector technology | IMAGE PLATE |
Collection date | 2006-11-08 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 60.322, 60.322, 96.830 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 52.270 - 1.641 |
R-factor | 0.192 |
Rwork | 0.191 |
R-free | 0.22100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 184l |
RMSD bond length | 0.011 |
RMSD bond angle | 1.146 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.270 | 1.700 |
High resolution limit [Å] | 1.640 | 1.640 |
Rmerge | 0.061 | 0.454 |
Number of reflections | 25592 | |
<I/σ(I)> | 12.8 | |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 4.6 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 277 | 2.2M sodium-potassium phosphate, 0.05M beta-mercaptoethanol, 0.05M 2-hydroxyethyldisulfide, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K |