6E8P
CA IX mimic Complexed with Steroidal Sulfamate Compound STX 49
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 2017-08-20 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.591, 41.743, 72.597 |
Unit cell angles | 90.00, 104.04, 90.00 |
Refinement procedure
Resolution | 18.949 - 1.900 |
R-factor | 0.1505 |
Rwork | 0.148 |
R-free | 0.19080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.169 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.930 |
High resolution limit [Å] | 1.900 | 5.130 | 1.900 |
Rmerge | 0.108 | 0.051 | 0.661 |
Rmeas | 0.123 | 0.059 | 0.753 |
Rpim | 0.058 | 0.028 | 0.358 |
Total number of observations | 85373 | ||
Number of reflections | 19502 | 1048 | 969 |
<I/σ(I)> | 6.9 | ||
Completeness [%] | 98.6 | 100 | 98.4 |
Redundancy | 4.4 | 4.3 | 4.3 |
CC(1/2) | 0.994 | 0.663 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M NaCitrate 50mM Tris |