6NPC
X-ray crystal structure of TmpA, 2-trimethylaminoethylphosphonate hydroxylase, with Fe, 2OG, and 2-trimethylaminoethylphosphonate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-06-16 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 1.0 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 86.901, 86.901, 220.613 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.700 |
R-factor | 0.2014 |
Rwork | 0.201 |
R-free | 0.22020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6npb |
RMSD bond length | 0.006 |
RMSD bond angle | 1.204 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.730 |
High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
Rmerge | 0.052 | 0.024 | 0.633 |
Rmeas | 0.055 | 0.026 | 0.682 |
Rpim | 0.019 | 0.009 | 0.250 |
Total number of observations | 760196 | ||
Number of reflections | 93533 | ||
<I/σ(I)> | 11.3 | ||
Completeness [%] | 99.6 | 97 | 100 |
Redundancy | 8.1 | 7.7 | 7.2 |
CC(1/2) | 0.999 | 0.851 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 15 mg/mL TmpA, 1.0-1.4 M lithium sulfate, 1.6-1.8 M ammonium sulfate |