4D4L
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 | 102.280, 102.280, 256.890 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 88.570 - 3.160 |
R-factor | 0.2076 |
Rwork | 0.207 |
R-free | 0.21860 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.030 |
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] | 88.570 | 3.170 |
High resolution limit [Å] | 3.160 | 3.160 |
Rmerge | 0.080 | 0.490 |
Number of reflections | 14400 | |
<I/σ(I)> | 24.1 | 5.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 9 | 9.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |