7Q0D
Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate
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 | 2015-06-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.03320 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.039, 73.235, 120.473 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.160 - 1.240 |
R-factor | 0.1335 |
Rwork | 0.131 |
R-free | 0.15770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1CAB |
RMSD bond length | 0.030 |
RMSD bond angle | 2.420 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 62.039 | 62.039 | 1.310 |
High resolution limit [Å] | 1.243 | 3.930 | 1.243 |
Rmerge | 0.075 | 0.194 | |
Rmeas | 0.083 | 0.082 | 0.216 |
Rpim | 0.022 | 0.023 | 0.063 |
Total number of observations | 1961733 | ||
Number of reflections | 151876 | 5236 | 19941 |
<I/σ(I)> | 22 | 5.9 | 3.8 |
Completeness [%] | 98.3 | 99.6 | 89.6 |
Redundancy | 12.9 | 12.8 | 11 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Crystallization buffer: 0.1 M Tris-HCl (pH 8.5), 0.2 M ammonium acetate and 24% PEG4000 |