6ZR9
The crystal structure of the complex of hCAVII with 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-29 |
Detector | RIGAKU |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 66.810, 88.600, 44.290 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.400 - 2.050 |
Rwork | 0.196 |
R-free | 0.24110 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 1.486 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.090 |
High resolution limit [Å] | 2.050 | 5.560 | 2.050 |
Rmerge | 0.053 | 0.024 | 0.375 |
Rmeas | 0.061 | 0.026 | 0.503 |
Rpim | 0.029 | 0.011 | 0.330 |
Total number of observations | 61105 | ||
Number of reflections | 16529 | 933 | 739 |
<I/σ(I)> | 16.9 | ||
Completeness [%] | 95.8 | 97.1 | 88 |
Redundancy | 3.7 | 5 | 1.8 |
CC(1/2) | 1.000 | 0.683 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 25% PEG 3350, 0.2 M Ammonium acetate, 0.1 M Tris-HCl (pH 8.5) |