7NC4
Crystal structure of human carbonic anhydrase VII (hCA VII) in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-10-01 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 66.120, 89.370, 44.050 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.100 - 1.600 |
Rwork | 0.196 |
R-free | 0.21400 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6g4t |
RMSD bond length | 0.008 |
RMSD bond angle | 1.527 |
Data reduction software | HKL-2000 |
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 | 1.630 |
High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
Rmerge | 0.057 | 0.032 | 0.638 |
Rmeas | 0.059 | 0.033 | 0.668 |
Rpim | 0.017 | 0.010 | 0.195 |
Total number of observations | 427051 | ||
Number of reflections | 35392 | 1943 | 1731 |
<I/σ(I)> | 13.2 | ||
Completeness [%] | 100.0 | 99.9 | 99.9 |
Redundancy | 12.1 | 11.5 | 11.5 |
CC(1/2) | 0.999 | 0.892 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 18% PEG 3350, 0.2 M Sodium Acetate, 0.1 M Tris-HCl pH 8.5 |