2UY3
ScCTS1_8-chlorotheophylline crystal structure
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 77 |
Detector technology | CCD |
Detector | ADSC CCD |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 73.411, 112.709, 37.331 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.900 |
R-factor | 0.199 |
Rwork | 0.198 |
R-free | 0.25900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2hvm |
RMSD bond length | 0.016 |
RMSD bond angle | 1.503 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.080 | 0.430 |
Number of reflections | 24548 | |
<I/σ(I)> | 9 | 3 |
Completeness [%] | 98.3 | 98.8 |
Redundancy | 3.4 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |