7Q0C
Mimic carbonic anhydrase IX in complex with Methyl 2-chloro-4-(cyclohexylsulfanyl)-5-sulfamoylbenzoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-21 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9755 |
Spacegroup name | P 1 |
Unit cell lengths | 42.060, 41.348, 72.029 |
Unit cell angles | 90.00, 104.14, 90.00 |
Refinement procedure
Resolution | 41.350 - 1.120 |
R-factor | 0.1637 |
Rwork | 0.160 |
R-free | 0.19370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.020 |
RMSD bond angle | 2.532 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.350 | 41.348 | 1.180 |
High resolution limit [Å] | 1.120 | 3.550 | 1.122 |
Rmerge | 0.061 | 0.102 | |
Rmeas | 0.063 | 0.087 | 0.153 |
Rpim | 0.032 | 0.044 | 0.079 |
Number of reflections | 146352 | 5111 | 13503 |
<I/σ(I)> | 18.9 | 6.2 | 6.7 |
Completeness [%] | 81.3 | 89.7 | 51.4 |
Redundancy | 3.8 | 3.8 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Crystallization buffer: 0.1M sodium bicine (pH 9.0), 0.2 M ammonium sulfate and 2M sodium malonate (pH 7.0) |