4PGF
The structure of mono-acetylated SAHH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-02 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.980 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 97.597, 102.740, 175.018 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.000 - 2.590 |
R-factor | 0.191 |
Rwork | 0.188 |
R-free | 0.24800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1li4 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.873 |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.690 |
High resolution limit [Å] | 2.592 | 2.600 |
Rmerge | 0.169 | 1.000 |
Number of reflections | 27640 | |
<I/σ(I)> | 10.2 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.1 | 7.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 3350, sodium formate, bis-tris |