3S96
Crystal structure of 3B5H10
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-01-31 |
Detector | ADSC QUANTUM 4 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.260, 78.250, 123.620 |
Unit cell angles | 90.00, 90.23, 90.00 |
Refinement procedure
Resolution | 11.000 - 1.900 |
R-factor | 0.187 |
Rwork | 0.183 |
R-free | 0.26000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | A STRUCTURE DETERMINED FROM A SINGLE PT DERIVATIVE IN ANOTHER SPACE GROUP WAS USED AS THE PROBE MODEL FOR MOLECULAR REPLACEMENT. |
RMSD bond length | 0.017 |
RMSD bond angle | 1.704 |
Data reduction software | MOSFLM |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 15.000 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 70733 | |
<I/σ(I)> | 10.8 | 5.2 |
Completeness [%] | 95.6 | 79 |
Redundancy | 3.2 | 1.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.5 | 7% PEG 3350, 66MM CITRIC ACID, 2 MM TRIS, 5% V/V ETHYL ACETATE, PH 4.50, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 323K |