7NEX
Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 11.2C |
Synchrotron site | ELETTRA |
Beamline | 11.2C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-09-01 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 103.800, 103.800, 133.030 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.810 |
R-factor | 0.1969 |
Rwork | 0.195 |
R-free | 0.22770 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6qqm |
RMSD bond length | 0.009 |
RMSD bond angle | 1.687 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.450 |
High resolution limit [Å] | 1.810 | 4.090 | 1.370 |
Rmerge | 0.075 | 0.026 | |
Rmeas | 0.062 | 0.027 | 209.285 |
Total number of observations | 2056854 | ||
Number of reflections | 75050 | 6880 | 8343 |
<I/σ(I)> | 33.1 | 109.06 | |
Completeness [%] | 98.5 | 99.9 | 29.7 |
Redundancy | 19.2 | 17.933 | 2.405 |
CC(1/2) | 1.000 | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 296 | 20% PEG 3350, 0.2 M POTASSIUM NITRATE |