4TX5
Crystal structure of Smac-DIABLO (in space group P65)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 65 |
Unit cell lengths | 90.999, 90.999, 113.802 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.500 - 1.800 |
R-factor | 0.17109 |
Rwork | 0.169 |
R-free | 0.20217 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1few |
RMSD bond length | 0.012 |
RMSD bond angle | 1.343 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.500 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.056 | 0.570 |
Number of reflections | 49249 | |
<I/σ(I)> | 18.6 | 3.2 |
Completeness [%] | 99.6 | 100 |
Redundancy | 7.5 | 7.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293 | 30% MPD, 0.1 M Sodium Acetate, 0.02 M Calcium Chloride. |