3L7T
Crystal structure of SMU.1112c
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-6A |
Synchrotron site | Photon Factory |
Beamline | BL-6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-12-23 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.603, 72.577, 86.851 |
Unit cell angles | 90.00, 94.45, 90.00 |
Refinement procedure
Resolution | 28.830 - 1.800 |
R-factor | 0.22394 |
Rwork | 0.222 |
R-free | 0.26229 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2p25 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.263 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 53751 | |
Completeness [%] | 98.4 | 97.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 1.1M Sodium Malonate pH7.0, 0.1M HEPES pH7.0, 0.5% v/v Jeffamin ED-2001 Reagent pH7.0, 0.3M NDSB-195, VAPOR DIFFUSION, SITTING DROP, temperature 293K |