6Z5C
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004070
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 | 2012-08-23 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 78.790, 78.880, 80.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.920 - 1.750 |
R-factor | 0.1595 |
Rwork | 0.158 |
R-free | 0.18810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4qtc |
RMSD bond length | 0.015 |
RMSD bond angle | 1.630 |
Data reduction software | iMOSFLM |
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] | 56.419 | 35.925 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.080 | 0.037 | 0.707 |
Rmeas | 0.089 | 0.041 | 0.790 |
Rpim | 0.039 | 0.017 | 0.346 |
Number of reflections | 50823 | 1791 | 7310 |
<I/σ(I)> | 11.6 | 15.8 | 2.1 |
Completeness [%] | 98.9 | 99.7 | 98.6 |
Redundancy | 4.8 | 5.2 | 4.8 |
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 |