6G9F
Structural basis for the inhibition of E. coli PBP2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-X |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-08 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5418 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 125.078, 182.875, 74.767 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.010 - 2.350 |
R-factor | 0.201 |
Rwork | 0.199 |
R-free | 0.24800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6g9s |
RMSD bond length | 0.008 |
RMSD bond angle | 0.971 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.005 | 2.434 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.145 | 2.546 |
Rmeas | 0.161 | 2.809 |
Rpim | 0.067 | 1.167 |
Number of reflections | 35810 | 3525 |
<I/σ(I)> | 7.87 | |
Completeness [%] | 98.7 | 95.57 |
Redundancy | 5.5 | 5.6 |
CC(1/2) | 0.996 | 0.419 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 300 | 0.1 M TrisBase / Bicine pH 8,5 ; 0.1 M [Carboxylic acids mix (0.02 M Sodium formate ; 0.02 M Ammonium acetate ; 0.02 M Sodium citrate tribasic dihydrate ; 0.02 M Sodium potassium tartrate tetrahydrate ; 0.02 M Sodium oxamate) ; 24 % Glycerol ; 12 % PEG 4000] equilibrated against 2.0 M NaCl |