6TQG
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-12-03 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5417 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 73.011, 137.920, 73.930 |
Unit cell angles | 90.00, 102.98, 90.00 |
Refinement procedure
Resolution | 29.570 - 2.450 |
R-factor | 0.2585 |
Rwork | 0.257 |
R-free | 0.28360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ftv |
RMSD bond length | 0.004 |
RMSD bond angle | 1.281 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.570 | 29.570 | 2.530 |
High resolution limit [Å] | 2.450 | 9.800 | 2.450 |
Rmerge | 0.147 | 0.046 | 1.049 |
Rmeas | 0.164 | 0.052 | 1.179 |
Rpim | 0.071 | 0.023 | 0.526 |
Total number of observations | 3940 | 19817 | |
Number of reflections | 49961 | 806 | 4422 |
<I/σ(I)> | 7.9 | 21.6 | 1.3 |
Completeness [%] | 95.6 | 95.1 | 92.1 |
Redundancy | 5 | 4.9 | 4.5 |
CC(1/2) | 0.993 | 0.998 | 0.557 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 11% PEG 6000, 0.15M MES pH6, 0.15M sodium bromide, 0.15M magnesium chloride, 1% B-mercaptoethanol |