8DPO
Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with Acetazolamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2020-07-24 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 71.873, 122.561, 78.214 |
Unit cell angles | 90.00, 117.14, 90.00 |
Refinement procedure
Resolution | 45.990 - 2.600 |
R-factor | 0.1952 |
Rwork | 0.192 |
R-free | 0.25600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1koq |
RMSD bond length | 0.009 |
RMSD bond angle | 1.495 |
Data reduction software | DENZO (722) |
Data scaling software | SCALEPACK |
Phasing software | MOLREP (11.9.02) |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 10.000 | 2.690 |
High resolution limit [Å] | 2.600 | 5.600 | 2.600 |
Rmerge | 0.119 | 0.060 | 0.344 |
Rmeas | 0.132 | 0.066 | 0.401 |
Rpim | 0.056 | 0.027 | 0.201 |
Total number of observations | 182689 | ||
Number of reflections | 36275 | 3713 | 3257 |
<I/σ(I)> | 3.8 | ||
Completeness [%] | 98.0 | 98.8 | 88.5 |
Redundancy | 5 | 5.5 | 3.4 |
CC(1/2) | 0.996 | 0.849 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 298.15 | 0.2 M NH4H2PO4, 2.2 M (NH4)2SO4 |