1HQ0
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF E.COLI CYTOTOXIC NECROTIZING FACTOR TYPE 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2000-03-28 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.54180 |
Spacegroup name | P 65 |
Unit cell lengths | 55.000, 55.000, 176.200 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 1.830 |
R-factor | 0.191 * |
Rwork | 0.191 |
R-free | 0.21400 |
Structure solution method | MAD |
RMSD bond length | 0.005 |
RMSD bond angle | 1.200 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | SOLVE |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.810 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.056 | 0.757 |
Number of reflections | 26431 | |
<I/σ(I)> | 36.7 | 2.6 |
Completeness [%] | 99.9 | 99.5 |
Redundancy | 8.7 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion * | 8 * | 37 * | Sodium phosphate, potassium phosphate, 1,4-butanediol, HEPES, DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 310K |
1 | Vapor diffusion * | 8 * | 37 * | Sodium phosphate, potassium phosphate, 1,4-butanediol, HEPES, DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 310K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | sodium phosphate | 0.65 (M) | |
2 | 1 | reservoir | potassium phosphate | 0.65 (M) | |
3 | 1 | reservoir | HEPES | 100 (mM) | |
4 | 1 | reservoir | 1,4-butanediol | 5 (%(v/v)) | |
5 | 1 | reservoir | dithiothreitol | 2 (mM) | |
6 | 1 | drop | 150 (mM) | ||
7 | 1 | drop | Tris | 20 (mM) | |
8 | 1 | drop | dithiothreitol | 2 (mM) | |
9 | 1 | drop | protein | 15 (mg/ml) |