5XTF
Crystal structure of the cis-dihydrodiol naphthalene dehydrogenase NahB from Pseudomonas sp. MC1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site | PAL/PLS |
Beamline | 5C (4A) |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-06-12 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97960 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 63.162, 69.695, 117.692 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.963 - 2.095 |
R-factor | 0.2063 |
Rwork | 0.204 |
R-free | 0.24370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2y93 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.967 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 10.000 | 2.140 |
High resolution limit [Å] | 2.095 | 5.700 | 2.100 |
Rmerge | 0.107 | 0.078 | 0.304 |
Rmeas | 0.115 | 0.082 | 0.355 |
Rpim | 0.040 | 0.025 | 0.175 |
Number of reflections | 29534 | ||
<I/σ(I)> | 6.5 | ||
Completeness [%] | 94.5 | 97.9 | 73.9 |
Redundancy | 6.1 | 9.5 | 3 |
CC(1/2) | 0.996 | 0.800 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 295 | Tris-Cl, CaCl2, PEG6000 |