7AES
Human carbonic anhydrase II in complex with 2,3,5,6-tetrafluoro-N-methyl-4-propylsulfanyl-benzenesulfonamide
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 | 2019-12-08 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.968600 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.165, 40.995, 71.752 |
Unit cell angles | 90.00, 104.00, 90.00 |
Refinement procedure
Resolution | 40.910 - 1.400 |
R-factor | 0.1739 |
Rwork | 0.170 |
R-free | 0.20910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.023 |
RMSD bond angle | 2.328 |
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] | 40.995 | 40.995 | 1.480 |
High resolution limit [Å] | 1.400 | 4.430 | 1.400 |
Rmerge | 0.028 | 0.391 | |
Rmeas | 0.047 | 0.035 | 0.460 |
Rpim | 0.018 | 0.013 | 0.174 |
Total number of observations | 321883 | 10704 | 45611 |
Number of reflections | 46620 | 1567 | 6720 |
<I/σ(I)> | 20.1 | 52.6 | 4.1 |
Completeness [%] | 99.2 | 99.5 | 98.9 |
Redundancy | 6.9 | 6.8 | 6.8 |
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) |