4ZWY
Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2015-03-16 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.178, 41.344, 71.816 |
Unit cell angles | 90.00, 104.12, 90.00 |
Refinement procedure
Resolution | 32.024 - 1.500 |
R-factor | 0.1563 |
Rwork | 0.155 |
R-free | 0.17330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.324 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.530 |
High resolution limit [Å] | 1.500 | 4.070 | 1.500 |
Rmerge | 0.047 | 0.045 | 0.321 |
Rmeas | 0.055 | 0.053 | 0.389 |
Rpim | 0.030 | 0.028 | 0.216 |
Total number of observations | 126969 | ||
Number of reflections | 38042 | ||
<I/σ(I)> | 32 | ||
Completeness [%] | 98.1 | 98.1 | 98.1 |
Redundancy | 3.3 | 3.5 | 3 |
CC(1/2) | 0.995 | 0.908 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.6 M sodium citrate, 50 mM Tris-HCl pH 7.8 |