7SQN
Structure of the E. coli PutA proline dehydrogenase domain (residues 86-630) complexed with (2S)-oxetane-2-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-03 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 72.854, 140.984, 145.962 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 64.720 - 2.250 |
R-factor | 0.2099 |
Rwork | 0.208 |
R-free | 0.24270 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7mwu |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 64.720 | 64.720 | 2.320 |
High resolution limit [Å] | 2.250 | 9.000 | 2.250 |
Rmerge | 0.114 | 0.088 | 1.315 |
Rmeas | 0.126 | 0.098 | 1.451 |
Rpim | 0.053 | 0.041 | 0.600 |
Total number of observations | 191098 | 3111 | 18009 |
Number of reflections | 35985 | 628 | 3268 |
<I/σ(I)> | 6.3 | 17 | 1 |
Completeness [%] | 99.8 | 99.2 | 99.9 |
Redundancy | 5.3 | 5 | 5.5 |
CC(1/2) | 0.993 | 0.987 | 0.595 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 100 mM sodium citrate pH 5.6, 5.75, 5.9 or 6.0 and 18-28% PEG 3000 |