5E2N
Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
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 | 2012-12-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.087, 57.597, 159.749 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.180 - 1.530 |
R-factor | 0.18 |
Rwork | 0.176 |
R-free | 0.21200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4qsj |
RMSD bond length | 0.024 |
RMSD bond angle | 2.357 |
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] | 57.597 | 57.600 | 1.610 |
High resolution limit [Å] | 1.530 | 4.840 | 1.530 |
Rmerge | 0.041 | 0.291 | |
Rmeas | 0.059 | 0.050 | 0.360 |
Rpim | 0.023 | 0.020 | 0.150 |
Total number of observations | 506810 | 17080 | 54154 |
Number of reflections | 78022 | ||
<I/σ(I)> | 18.8 | 37.9 | 4.5 |
Completeness [%] | 98.7 | 100 | 91.4 |
Redundancy | 6.5 | 6.2 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | Crystallization buffer: 0.1M sodium citrate (pH 5.5), 0.1M sodium acetate (pH 4.5) and 26% PEG4000. |