7E69
The crystal structure of peptidoglycan peptidase in complex with inhibitor 3-3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site | PAL/PLS |
Beamline | 5C (4A) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-22 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 61 |
Unit cell lengths | 115.649, 115.649, 56.614 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 33.380 - 2.610 |
R-factor | 0.1726 |
Rwork | 0.170 |
R-free | 0.23100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6jmz |
RMSD bond length | 0.015 |
RMSD bond angle | 1.814 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.882 | 48.882 | 2.750 |
High resolution limit [Å] | 2.590 | 7.690 | 2.590 |
Rmerge | 0.159 | 0.070 | 0.591 |
Rmeas | 0.167 | 0.074 | 0.620 |
Total number of observations | 275472 | ||
Number of reflections | 13306 | 984 | 4165 |
<I/σ(I)> | 16.59 | 33.43 | 5.96 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 10.704 | 10.948 | 10.904 |
CC(1/2) | 0.997 | 0.998 | 0.973 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 0.2 M potassium sodium tartrate tetrahydrate, 0.1 M sodium citrate tribasic dihydrate pH 5.6 and 2 M ammonium sulfate |