4D4J
human PFKFB3 in complex with a pyrrolopyrimidone compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-02-09 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 102.430, 102.430, 258.630 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 88.710 - 3.000 |
| R-factor | 0.1905 |
| Rwork | 0.190 |
| R-free | 0.20690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 88.710 | 3.010 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.120 | 0.530 |
| Number of reflections | 16896 | |
| <I/σ(I)> | 24.5 | 7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 18.8 | 19.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
