4KNN
Crystal structure of human carbonic anhydrase isozyme XIII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
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 | 2012-11-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.182, 57.470, 159.467 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.070 - 1.404 |
R-factor | 0.169 |
Rwork | 0.166 |
R-free | 0.19100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.028 |
RMSD bond angle | 2.577 |
Data reduction software | XDS |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 79.733 | 79.730 | 1.480 |
High resolution limit [Å] | 1.404 | 4.440 | 1.400 |
Rmerge | 0.038 | 0.026 | 0.262 |
Rmeas | 0.030 | 0.310 | |
Rpim | 0.010 | 0.120 | |
Total number of observations | 21714 | 82680 | |
Number of reflections | 99914 | ||
<I/σ(I)> | 26.4 | 60.4 | 5.5 |
Completeness [%] | 98.3 | 99.2 | 92.6 |
Redundancy | 6.6 | 6.3 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 0.1M ammonium citrate (pH 7.0), 0.1M sodium acetate (pH 4.5) and 26% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 291K |