3P7U
Radiation damage study of thermolysin - 160K structure B (2.4 MGy)
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 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9393 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 93.750, 93.750, 128.840 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.670 - 2.200 |
R-factor | 0.1475 |
Rwork | 0.145 |
R-free | 0.19950 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.448 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.670 | 38.720 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.076 | 0.065 | 0.114 |
Total number of observations | 3249 | 14562 | |
Number of reflections | 17564 | ||
<I/σ(I)> | 18.1 | 7.6 | 6.2 |
Completeness [%] | 99.8 | 97.9 | 99.9 |
Redundancy | 5.6 | 5.1 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5 | 298 | 40% DMSO, pH 5.0, vapor diffusion, temperature 298K |