4QIY
Crystal structure of human carbonic anhydrase isozyme II with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-12-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 |
Unit cell lengths | 73.594, 41.206, 84.047 |
Unit cell angles | 90.00, 109.30, 90.00 |
Refinement procedure
Resolution | 69.460 - 1.300 |
R-factor | 0.155 |
Rwork | 0.151 |
R-free | 0.19200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.023 |
RMSD bond angle | 2.286 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 79.324 | 79.320 | 1.370 |
High resolution limit [Å] | 1.300 | 4.110 | 1.300 |
Rmerge | 0.018 | 0.286 | |
Rmeas | 0.044 | 0.030 | 0.400 |
Rpim | 0.022 | 0.010 | 0.200 |
Total number of observations | 786555 | 25342 | 114646 |
Number of reflections | 206964 | ||
<I/σ(I)> | 13 | 29.9 | 3.4 |
Completeness [%] | 90.3 | 92.7 | 89.6 |
Redundancy | 3.8 | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.1M sodium BICINE, pH 9, 0.2M ammonium sulfate, 2M sodium malonate pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K |