5SZ2
Carbonic anhydrase II in complex with 4-(3-formylphenyl)-benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2016-01-13 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.444, 41.327, 71.826 |
Unit cell angles | 90.00, 104.23, 90.00 |
Refinement procedure
Resolution | 19.993 - 1.630 |
R-factor | 0.1518 |
Rwork | 0.150 |
R-free | 0.17970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.032 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.660 |
High resolution limit [Å] | 1.630 | 4.410 | 1.630 |
Rmerge | 0.063 | 0.051 | 0.368 |
Number of reflections | 49805 | ||
<I/σ(I)> | 15.4 | ||
Completeness [%] | 94.5 | 99.3 | 87.4 |
Redundancy | 5.3 | 5.1 | 4.4 |
CC(1/2) | 0.996 | 0.906 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 1.6M Sodium Citrate, 50mM Tris pH 7.8 |