9E0A
Structure of proline utilization A complexed with 1,4-benzenedimethanol
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-12-16 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 1.00008 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 100.715, 102.066, 126.176 |
Unit cell angles | 90.00, 106.38, 90.00 |
Refinement procedure
Resolution | 47.030 - 1.390 |
R-factor | 0.1728 |
Rwork | 0.172 |
R-free | 0.19090 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.005 |
RMSD bond angle | 0.912 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.21rc1_5156) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.310 | 1.410 |
High resolution limit [Å] | 1.390 | 1.390 |
Rmerge | 0.074 | 2.493 |
Rmeas | 0.080 | 2.694 |
Rpim | 0.030 | 1.009 |
Total number of observations | 161024 | |
Number of reflections | 946557 | 23190 |
<I/σ(I)> | 13.5 | 0.7 |
Completeness [%] | 98.3 | |
Redundancy | 7 | 6.9 |
CC(1/2) | 0.997 | 0.332 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 0.1 M HEPES, pH 7.5, 0.1 M sodium formate, 0.1 M magnesium chloride, 0.2 M ammonium sulfate, and 18% (w/v) PEG 3350. Enzyme was incubated with 24 mM 1,4-benzenedimethanol. Crystal was soaked in cryobuffer containing 50 mM 1,4-benzenedimethanol and 20% PEG 200 |