6RVK
Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)-
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-01-15 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.350, 41.360, 72.170 |
Unit cell angles | 90.00, 104.23, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.580 |
Rwork | 0.169 |
R-free | 0.19700 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.673 |
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] | 20.000 | 20.000 | 1.610 |
High resolution limit [Å] | 1.580 | 4.280 | 1.580 |
Rmerge | 0.062 | 0.038 | 0.354 |
Rmeas | 0.068 | 0.040 | 0.429 |
Rpim | 0.028 | 0.014 | 0.236 |
Total number of observations | 154167 | ||
Number of reflections | 32939 | 1753 | 1460 |
<I/σ(I)> | 17.3 | ||
Completeness [%] | 98.3 | 100 | 87.5 |
Redundancy | 4.7 | 8.3 | 2.9 |
CC(1/2) | 0.999 | 0.852 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.3 M sodium citrate, 0.1 M Tris-HCl, pH 8.5 |