8BQB
CjCel5C endo-glucanase bound to CB396 covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-25 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 126.441, 176.159, 115.701 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 102.720 - 2.701 |
Rwork | 0.185 |
R-free | 0.22430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4hty |
RMSD bond length | 0.006 |
RMSD bond angle | 1.317 |
Data reduction software | autoPROC |
Data scaling software | autoPROC |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 102.720 | 2.750 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.352 | 2.980 |
Rmeas | 0.369 | 3.131 |
Rpim | 0.108 | 0.948 |
Number of reflections | 33580 | 1744 |
<I/σ(I)> | 6.8 | |
Completeness [%] | 93.8 | 99 |
Redundancy | 11.6 | 10.6 |
CC(1/2) | 0.989 | 0.377 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | PS: 12 mg/mL in 20 mM MOPS 7.5, 50 mM NaCl 1.5:1 with WS containing 30% MPD, 6% PEG4000, with seeding from higher [PEG] crystals. Soaked with ligand overnight. |