8D8W
Crystal structure of ChoE with Ser38 adopting alternative conformations
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-19 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97931 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.717, 81.569, 81.489 |
Unit cell angles | 90.00, 99.89, 90.00 |
Refinement procedure
Resolution | 45.080 - 1.400 |
R-factor | 0.1708 |
Rwork | 0.169 |
R-free | 0.19720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6uqv |
RMSD bond length | 0.017 |
RMSD bond angle | 2.169 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 80.278 | 45.038 | 1.480 |
High resolution limit [Å] | 1.400 | 4.430 | 1.400 |
Rmerge | 0.036 | 0.629 | |
Rmeas | 0.087 | 0.043 | 0.743 |
Rpim | 0.046 | 0.023 | 0.392 |
Total number of observations | 385340 | 12135 | 55798 |
Number of reflections | 109794 | 3549 | 15834 |
<I/σ(I)> | 11.5 | 30 | 2.2 |
Completeness [%] | 95.1 | 94.5 | 94.1 |
Redundancy | 3.5 | 3.4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 277 | 25% PEG 8000, 0.1M MES pH 6.5 |