7AGN
Human carbonic anhydrase II in complex with 4-(2-aminoethylsulfanyl)-2,3,5,6-tetrafluoro-N-methyl-benzenesulfonamide
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 | 2017-12-19 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.976200 |
Spacegroup name | P 1 |
Unit cell lengths | 73.888, 41.141, 84.258 |
Unit cell angles | 90.00, 109.51, 90.00 |
Refinement procedure
Resolution | 69.650 - 1.150 |
R-factor | 0.1512 |
Rwork | 0.147 |
R-free | 0.18610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.021 |
RMSD bond angle | 2.233 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 79.421 | 79.421 | 1.210 |
High resolution limit [Å] | 1.147 | 3.630 | 1.150 |
Rmerge | 0.101 | 0.340 | |
Rmeas | 0.132 | 0.125 | 0.490 |
Rpim | 0.068 | 0.065 | 0.257 |
Total number of observations | 1062546 | 37190 | 110526 |
Number of reflections | 296762 | 10206 | 33065 |
<I/σ(I)> | 4.3 | 8.7 | 1.6 |
Completeness [%] | 88.6 | 96.3 | 67.5 |
Redundancy | 3.6 | 3.6 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Crystallization buffer: 0.1M sodium bicine (pH 9), 0.2M ammonium sulfate and 2M sodium malonate (pH 7) |