2NUJ
Crystal structure of thioesterase superfamily (YP_509914.1) from Jannaschia Sp. CCS1 at 2.00 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-10-19 |
Detector | MARMOSAIC 300 mm CCD |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 78.401, 78.401, 151.418 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.796 - 2.000 |
R-factor | 0.157 |
Rwork | 0.155 |
R-free | 0.18700 |
Structure solution method | SAD |
RMSD bond length | 0.016 |
RMSD bond angle | 1.597 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | SHELX |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.796 | 28.800 | 2.050 |
High resolution limit [Å] | 1.900 | 8.940 | 2.000 |
Rmerge | 0.193 | 0.014 | 1.385 |
Total number of observations | 2527 | 17122 | |
Number of reflections | 32500 | ||
<I/σ(I)> | 10 | 8.4 | 1.6 |
Completeness [%] | 99.6 | 94.6 | 100 |
Redundancy | 7.2 | 6.1 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP, NANODROP | 9 | 277 | 65.0% MPD, 0.1M Bicine, pH 9.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K |