6S03
Carbonic Anhydrase CAIX mimic in complex with inhibitor I39LT379
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-09-04 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.5419 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.060, 41.520, 72.190 |
Unit cell angles | 90.00, 103.80, 90.00 |
Refinement procedure
Resolution | 32.120 - 1.380 |
R-factor | 0.1718 |
Rwork | 0.171 |
R-free | 0.19580 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ogp |
RMSD bond length | 0.011 |
RMSD bond angle | 1.588 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | FFT |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.120 | 32.120 | 1.420 |
High resolution limit [Å] | 1.380 | 6.170 | 1.380 |
Rmerge | 0.045 | 0.028 | 0.514 |
Rmeas | 0.052 | 0.031 | 0.706 |
Total number of observations | 156948 | ||
Number of reflections | 47622 | 593 | 2644 |
<I/σ(I)> | 14.18 | 46.72 | 1.21 |
Completeness [%] | 95.2 | 97.9 | 71.8 |
Redundancy | 3.296 | 5.239 | 1.565 |
CC(1/2) | 0.999 | 0.999 | 0.586 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 1.6 M sodium citrate, 50 mM Tris-H2SO4 |