7N3J
E. coli peptidyl-prolyl cis-trans isomerase, mutant Phe27CF3-Tyr/Phe98CF3-Tyr
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-28 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 34.138, 39.216, 103.715 |
Unit cell angles | 90.00, 95.35, 90.00 |
Refinement procedure
Resolution | 34.420 - 2.000 |
R-factor | 0.2501 |
Rwork | 0.248 |
R-free | 0.28810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nul |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.420 | 34.420 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.308 | 0.097 | 2.988 |
Rmeas | 0.335 | 0.106 | 3.277 |
Rpim | 0.131 | 0.043 | 1.327 |
Total number of observations | 120749 | 1380 | 8012 |
Number of reflections | 18550 | 231 | 1334 |
<I/σ(I)> | 3.9 | 11.1 | 0.8 |
Completeness [%] | 99.1 | 97.8 | 98.9 |
Redundancy | 6.5 | 6 | 6 |
CC(1/2) | 0.981 | 0.985 | 0.600 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 100mM Tris (pH 7.5-8.0), 34% PEG 3350, 200mM sodium acetate |