6AP7
Crystal Structure of DAD2 in complex with 2-(2-methyl-3-nitroanilino)benzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-08-06 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 |
Unit cell lengths | 36.697, 48.315, 71.942 |
Unit cell angles | 82.67, 86.76, 69.95 |
Refinement procedure
Resolution | 36.270 - 1.510 |
R-factor | 0.1661 |
Rwork | 0.164 |
R-free | 0.19730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dnp |
RMSD bond length | 0.017 |
RMSD bond angle | 1.760 |
Data reduction software | Aimless (0.5.12) |
Data scaling software | XDS |
Phasing software | PHASER (2.5.7) |
Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.080 | 45.080 | 1.530 |
High resolution limit [Å] | 1.510 | 8.260 | 1.510 |
Rmerge | 0.084 | 0.027 | 0.830 |
Rmeas | 0.098 | 0.032 | 0.966 |
Rpim | 0.049 | 0.016 | 0.492 |
Number of reflections | 69577 | 437 | 2691 |
<I/σ(I)> | 12.1 | ||
Completeness [%] | 95.9 | 99.3 | 74.9 |
Redundancy | 4 | 3.8 | 3.7 |
CC(1/2) | 0.998 | 0.997 | 0.593 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | Tris/Acetate 0.1M, MgCl2 0.2M, PEG 3350 27% |