8FR2
Carbonic Anhydrase IX-mimic in complex with the alkyl urea compound 3h
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE F1 |
Synchrotron site | CHESS |
Beamline | F1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-22 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9775 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.879, 41.193, 71.976 |
Unit cell angles | 90.00, 103.84, 90.00 |
Refinement procedure
Resolution | 31.900 - 1.307 |
R-factor | 0.1649 |
Rwork | 0.164 |
R-free | 0.17920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4zao |
RMSD bond length | 0.011 |
RMSD bond angle | 1.202 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.900 | 1.400 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.040 | 0.570 |
Number of reflections | 57559 | 17491 |
<I/σ(I)> | 14.7 | |
Completeness [%] | 100.0 | |
Redundancy | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.6 M sodium citrate, 50 mM Tris base |