3HGJ
Old Yellow Enzyme from Thermus scotoductus SA-01 complexed with p-hydroxy-benzaldehyde
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2009-01-23 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9777 |
Spacegroup name | P 1 2 1 |
Unit cell lengths | 98.703, 101.169, 101.336 |
Unit cell angles | 90.00, 114.32, 90.00 |
Refinement procedure
Resolution | 33.729 - 2.000 |
R-factor | 0.202 |
Rwork | 0.199 |
R-free | 0.25900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.373 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 33.729 | 67.270 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.181 | 0.099 | 0.564 |
Rmeas | 0.212 | 0.120 | 0.670 |
Rpim | 0.110 | 0.060 | 0.360 |
Total number of observations | 419177 | 13515 | 55501 |
Number of reflections | 121277 | ||
<I/σ(I)> | 8.2 | 25.5 | 1.5 |
Completeness [%] | 99.0 | 99.4 | 97 |
Redundancy | 3.5 | 3.4 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 294 | 35% PEG400, 0.1M Tris-HCl, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 294K |