4Y0E
X-ray Crystal Structure of a putative dioxygenase from Mycobacterium abscessus
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-24 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97740 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 103.900, 92.980, 136.980 |
Unit cell angles | 90.00, 96.11, 90.00 |
Refinement procedure
Resolution | 45.401 - 1.900 |
R-factor | 0.1616 |
Rwork | 0.160 |
R-free | 0.19520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1gy9 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.071 |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.950 | |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.067 | 0.015 | 0.496 |
Rmeas | 0.076 | 0.018 | 0.565 |
Total number of observations | 855962 | ||
Number of reflections | 201264 | 2351 | 14644 |
<I/σ(I)> | 17.18 | 50.21 | 3.15 |
Completeness [%] | 98.7 | 98.1 | 97.7 |
Redundancy | 4.25 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 289 | Mopheus A12: 0.06 M divalents (MgCl2, CaCl2), 0.1 M TRIS/Bicine pH 8.50, 37.5% v/v MPD + PEG 1000 + PEG 3350 |