6CXS
Crystal Structure of Clostridium perfringens beta-glucuronidase bound with a novel, potent inhibitor 4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-08-08 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 71.289, 292.091, 240.471 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.682 - 2.800 |
| R-factor | 0.2014 |
| Rwork | 0.200 |
| R-free | 0.23600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jkm |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.682 | 48.682 | 2.830 |
| High resolution limit [Å] | 2.688 | 8.500 | 2.690 |
| Rmerge | 0.040 | 0.903 | |
| Rmeas | 0.114 | 0.045 | 1.011 |
| Rpim | 0.050 | 0.019 | 0.437 |
| Total number of observations | 327990 | 9959 | 48323 |
| Number of reflections | 69596 | 2275 | 10154 |
| <I/σ(I)> | 11.1 | 30.4 | 1.9 |
| Completeness [%] | 99.1 | 95.1 | 99.9 |
| Redundancy | 4.7 | 4.4 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M MES, 28-36% PEG 400 |
