4BCW
Carbonic anhydrase IX mimic in complex with (E)-2-(5-bromo-2- hydroxyphenyl)ethenesulfonic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-3 |
Synchrotron site | MAX II |
Beamline | I911-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-02-10 |
Detector | MARRESEARCH |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.180, 41.470, 72.000 |
Unit cell angles | 90.00, 104.06, 90.00 |
Refinement procedure
Resolution | 23.280 - 1.500 |
R-factor | 0.18309 |
Rwork | 0.181 |
R-free | 0.21924 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dc9 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.475 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.000 | 1.580 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.070 | 0.320 |
Number of reflections | 35241 | |
<I/σ(I)> | 7.8 | 2 |
Completeness [%] | 93.0 | 81 |
Redundancy | 2 | 1.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8 | 3M AMMONIUM SULPHATE, 100 MM TRIS-HCL PH 8.0 |