5LLH
Crystal structure of human carbonic anhydrase isozyme II with 4-(1,3-Benzothiazol-2-ylthio)-2,3,5,6-tetrafluorobenzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-09-15 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.239, 41.089, 71.854 |
Unit cell angles | 90.00, 104.39, 90.00 |
Refinement procedure
Resolution | 14.720 - 1.900 |
R-factor | 0.1882 |
Rwork | 0.182 |
R-free | 0.24200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.019 |
RMSD bond angle | 1.976 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 14.897 | 14.897 | 2.000 |
High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
Rmerge | 0.160 | 0.121 | 0.211 |
Number of reflections | 17591 | ||
<I/σ(I)> | 7 | 4.1 | 3 |
Completeness [%] | 92.6 | 89.9 | 90.5 |
Redundancy | 2.1 | 1.9 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | Crystallization buffer: 2.03M sodium malonate (pH 7.5) |