6T81
Human Carbonic anhydrase II bound by 2-Naphthalenesulfonamide.
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 | 2016-12-04 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.976800 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.032, 41.009, 71.684 |
Unit cell angles | 90.00, 104.13, 90.00 |
Refinement procedure
Resolution | 39.640 - 0.980 |
R-factor | 0.1482 |
Rwork | 0.146 |
R-free | 0.17160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.018 |
RMSD bond angle | 2.404 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.760 | 40.760 | 1.030 |
High resolution limit [Å] | 0.980 | 3.100 | 0.980 |
Rmerge | 0.052 | 0.317 | |
Rmeas | 0.056 | 0.067 | 0.386 |
Rpim | 0.022 | 0.026 | 0.155 |
Total number of observations | 754937 | 29220 | 65316 |
Number of reflections | 114851 | 4366 | 11140 |
<I/σ(I)> | 28.2 | 63.1 | 5.6 |
Completeness [%] | 84.8 | 98.2 | 56.7 |
Redundancy | 6.6 | 6.7 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1M sodium bicine (pH 9) and 2M sodium malonate (pH 7) |