6Z5D
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-07-13 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 78.357, 78.839, 81.055 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.630 - 1.750 |
R-factor | 0.154 |
Rwork | 0.153 |
R-free | 0.17790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4qtc |
RMSD bond length | 0.015 |
RMSD bond angle | 1.603 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 56.515 | 19.626 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.092 | 0.034 | 0.772 |
Rmeas | 0.100 | 0.037 | 0.844 |
Rpim | 0.039 | 0.014 | 0.337 |
Number of reflections | 51203 | 1745 | 7388 |
<I/σ(I)> | 14.2 | 17.8 | 2.2 |
Completeness [%] | 99.7 | 97.9 | 99.7 |
Redundancy | 6.5 | 6.7 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277.15 | 60.0% MPD, 0.1M SPG pH 6.0 |