5IPZ
Crystal structure of human carbonic anhydrase isozyme IV with 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzenesulfonamide
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 | 2015-06-26 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.694, 256.408, 48.551 |
Unit cell angles | 90.00, 117.34, 90.00 |
Refinement procedure
Resolution | 43.129 - 2.100 |
R-factor | 0.233 |
Rwork | 0.225 |
R-free | 0.30600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3f7b |
RMSD bond length | 0.012 |
RMSD bond angle | 1.743 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.129 | 43.130 | 2.210 |
High resolution limit [Å] | 2.100 | 6.640 | 2.100 |
Rmerge | 0.028 | 0.417 | |
Rmeas | 0.074 | ||
Rpim | 0.041 | ||
Total number of observations | 147290 | ||
Number of reflections | 51979 | ||
<I/σ(I)> | 10.5 | 9.7 | 1.7 |
Completeness [%] | 85.0 | 81.2 | 77 |
Redundancy | 2.8 | 3 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | Crystallization buffer was 0.2 M ammonium sulfate, 0.1 M sodium MES (pH 6.5) and 20% PEG MME 2,000 |