6EQU
X-Ray crystal structure of the human carbonic anhydrase II adduct with a membrane-impermeant inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-05-20 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.141, 41.259, 71.922 |
Unit cell angles | 90.00, 104.17, 90.00 |
Refinement procedure
Resolution | 25.300 - 1.650 |
Rwork | 0.175 |
R-free | 0.20970 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5o07 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.604 |
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] | 25.300 | 25.300 | 1.680 |
High resolution limit [Å] | 1.650 | 4.480 | 1.650 |
Rmerge | 0.059 | 0.035 | 0.266 |
Rmeas | 0.064 | 0.037 | 0.321 |
Rpim | 0.023 | 0.012 | 0.176 |
Number of reflections | 27539 | 1534 | 1149 |
<I/σ(I)> | 22.5 | ||
Completeness [%] | 94.5 | 99.4 | 79.6 |
Redundancy | 6.2 | 9.4 | 2.7 |
CC(1/2) | 0.999 | 0.893 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 1.3 M SODIUM CITRATE, 100 mM TRIS-HCl |