7E66
The crystal structure of peptidoglycan peptidase in complex with inhibitor 3-1
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 | 115.410, 115.410, 56.990 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.850 - 2.840 |
R-factor | 0.2147 |
Rwork | 0.213 |
R-free | 0.24120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6jmz |
RMSD bond length | 0.004 |
RMSD bond angle | 0.986 |
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] | 28.850 | 28.850 | 3.010 |
High resolution limit [Å] | 2.840 | 8.210 | 2.840 |
Rmerge | 0.143 | 0.071 | 0.897 |
Rmeas | 0.159 | 0.078 | 0.994 |
Total number of observations | 106009 | ||
Number of reflections | 19937 | 809 | 3162 |
<I/σ(I)> | 8.55 | 23.12 | 1.39 |
Completeness [%] | 99.7 | 98.1 | 99 |
Redundancy | 5.317 | 5.544 | 5.371 |
CC(1/2) | 0.992 | 0.994 | 0.682 |
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 |