3ORE
Crystal structure of TTHA0988 in space group P6522
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-06-26 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 142.071, 142.071, 259.133 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.870 - 2.900 |
R-factor | 0.2863 |
Rwork | 0.285 |
R-free | 0.31620 |
Structure solution method | MIRAS |
RMSD bond length | 0.005 |
RMSD bond angle | 0.940 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | SOLVE (2.10) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.950 |
High resolution limit [Å] | 2.900 | 7.860 | 2.900 |
Rmerge | 0.078 | 0.040 | 0.296 |
Number of reflections | 32167 | ||
<I/σ(I)> | 15.4 | 35.3 | 2.8 |
Completeness [%] | 91.8 | 98.7 | 41.4 |
Redundancy | 7.1 | 7.1 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 298 | 3.3M NaCl, 0.04M HEPES, 4.6%(v/v) 1-propanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K |