6T5C
Human Carbonic anhydrase II bound by anthracene-9-sulfonamide
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 | 2016-07-19 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.979700 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.309, 41.313, 71.971 |
Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
Resolution | 69.750 - 1.220 |
R-factor | 0.1259 |
Rwork | 0.123 |
R-free | 0.15320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.017 |
RMSD bond angle | 2.134 |
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] | 69.753 | 69.753 | 1.290 |
High resolution limit [Å] | 1.219 | 3.860 | 1.220 |
Rmerge | 0.035 | 0.087 | |
Rmeas | 0.044 | 0.042 | 0.112 |
Rpim | 0.017 | 0.016 | 0.044 |
Total number of observations | 459333 | 15685 | 50010 |
Number of reflections | 68705 | 2376 | 8504 |
<I/σ(I)> | 29.3 | 50.7 | 12.9 |
Completeness [%] | 95.7 | 99.7 | 81.7 |
Redundancy | 6.7 | 6.6 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate |