1SWY
Use of a Halide Binding Site to Bypass the 1000-atom Limit to Ab initio Structure Determination
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 | 2000-12-01 |
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 | 0.123 |
R-free | 0.14700 |
Structure solution method | SAD |
RMSD bond length | 0.015 |
RMSD bond angle | 0.031 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | SHELXD |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 22.000 | 1.120 |
High resolution limit [Å] | 1.060 | 1.060 |
Rmerge | 0.052 | 0.304 |
Number of reflections | 87349 | |
<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 | 277 | sodium:potassium phosphate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 6.70 |