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 |
