6D4S
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-12-14 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9686 |
Spacegroup name | I 4 |
Unit cell lengths | 89.400, 89.400, 85.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 63.215 - 1.630 |
R-factor | 0.1707 |
Rwork | 0.170 |
R-free | 0.19080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5k4x |
RMSD bond length | 0.011 |
RMSD bond angle | 1.193 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 63.220 | 1.690 |
High resolution limit [Å] | 1.630 | 1.630 |
Number of reflections | 41811 | 4173 |
<I/σ(I)> | 16.2 | |
Completeness [%] | 100.0 | |
Redundancy | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 292 | sodium acetate, calcium chloride, iso-propanol |