6QF3
X-Ray structure of Thermolysin soaked with sodium aspartate on a silicon chip
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-06 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 93.154, 93.154, 129.294 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.577 - 1.521 |
R-factor | 0.1236 |
Rwork | 0.123 |
R-free | 0.14950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2tlx |
RMSD bond length | 0.010 |
RMSD bond angle | 1.162 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.8) |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1-2155_9999) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.580 | 1.550 |
High resolution limit [Å] | 1.520 | 1.520 |
Rmerge | 0.119 | 0.915 |
Rmeas | 0.121 | 0.932 |
Rpim | 0.022 | 0.170 |
Number of reflections | 51432 | 2484 |
<I/σ(I)> | 21.6 | 4.7 |
Completeness [%] | 100.0 | 99.6 |
Redundancy | 29.1 | 29.2 |
CC(1/2) | 0.999 | 0.939 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | 0.1M MES-NaOH pH 6.5, 10mM calcium chloride, 25% PEG 2000 |