6YQT
CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-03-21 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.425, 41.484, 72.093 |
Unit cell angles | 90.00, 104.28, 90.00 |
Refinement procedure
Resolution | 35.670 - 1.500 |
Rwork | 0.178 |
R-free | 0.20560 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6equ |
RMSD bond length | 0.009 |
RMSD bond angle | 1.552 |
Data reduction software | HKL-2000 (v714) |
Data scaling software | SCALEPACK |
Phasing software | CNS (1.3) |
Refinement software | CNS (v1.3) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.670 | 35.670 | 1.530 |
High resolution limit [Å] | 1.500 | 4.070 | 1.500 |
Rmerge | 0.063 | 0.037 | 0.431 |
Rmeas | 0.070 | 0.039 | 0.532 |
Rpim | 0.029 | 0.014 | 0.304 |
Number of reflections | 38111 | 2053 | 1552 |
<I/σ(I)> | 21.6 | ||
Completeness [%] | 97.2 | 99.9 | 79 |
Redundancy | 4.8 | 8.6 | 2.3 |
CC(1/2) | 0.998 | 0.765 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.3 M sodium citrate, 100 mM Tris-HCl |