3P7P
Radiation damage study of thermolysin - 100K structure A (0.1 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 | 93.220, 93.220, 128.610 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 80.850 - 2.200 |
R-factor | 0.152 |
Rwork | 0.149 |
R-free | 0.21120 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.459 |
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] | 80.850 | 38.519 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.083 | 0.068 | 0.089 |
Total number of observations | 3209 | 14407 | |
Number of reflections | 17356 | ||
<I/σ(I)> | 17.6 | 8.6 | 7.3 |
Completeness [%] | 99.9 | 98.2 | 100 |
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 |