7MWT
Structure of the E. coli PutA proline dehydrogenase domain (residues 86-630) complexed with 1,1-Cyclobutanedicarboxylate
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 | 2020-08-11 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 72.803, 141.565, 144.974 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 70.780 - 2.190 |
R-factor | 0.2251 |
Rwork | 0.223 |
R-free | 0.25740 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3e2r |
Data reduction software | XDS |
Data scaling software | Aimless (3.3.22) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14-3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 101.260 | 101.260 | 2.310 |
High resolution limit [Å] | 2.190 | 6.930 | 2.190 |
Rmerge | 0.110 | 0.038 | 2.344 |
Rmeas | 0.139 | 0.047 | 2.764 |
Rpim | 0.063 | 0.021 | 1.247 |
Total number of observations | 183109 | 5995 | 26444 |
Number of reflections | 38519 | 1335 | 5542 |
<I/σ(I)> | 10.3 | 37.1 | 1 |
Completeness [%] | 99.4 | 99.2 | 99.7 |
Redundancy | 4.8 | 4.5 | 4.8 |
CC(1/2) | 0.997 | 0.998 | 0.234 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 293 | 20-26% PEG 3350, 50-175 mM sodium citrate, soaked crystals with 50 mM cyclobutane-1,1-dicarboxylic acid |