1SX2
Use of a Halide Binding Site to Bypass the 1000-atom Limit to Structure Determination by Direct Methods
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-12-04 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 60.199, 60.199, 95.242 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.000 - 1.060 |
| R-factor | 0.1212 |
| Rwork | 0.125 |
| R-free | 0.14260 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.022 |
| RMSD bond angle | 0.031 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | ACORN |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.000 | 1.120 |
| High resolution limit [Å] | 1.060 | 1.060 |
| Rmerge | 0.052 | 0.304 |
| Number of reflections | 87347 | |
| <I/σ(I)> | 7.4 | 4 |
| Completeness [%] | 96.3 | 91.4 |
| Redundancy | 11.1 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.7 | sodium:potassium phosphate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 100K, pH 6.70 |
