6Z5A
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941
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 | 77.840, 78.290, 83.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.970 - 1.550 |
R-factor | 0.1572 |
Rwork | 0.156 |
R-free | 0.18220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4qtc |
RMSD bond length | 0.016 |
RMSD bond angle | 1.695 |
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] | 57.013 | 34.972 | 1.630 |
High resolution limit [Å] | 1.550 | 4.900 | 1.550 |
Rmerge | 0.093 | 0.045 | 0.699 |
Rmeas | 0.104 | 0.050 | 0.780 |
Rpim | 0.046 | 0.022 | 0.340 |
Number of reflections | 74138 | 2560 | 10720 |
<I/σ(I)> | 10 | 13.6 | 2.2 |
Completeness [%] | 99.7 | 99.7 | 99.7 |
Redundancy | 5 | 5.3 | 5.1 |
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 |