7U4H
Crystal Structure of Penicillin-binding protein 1A (Pbp1a) from Chlamydia trachomatis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-07-02 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | H 3 2 |
Unit cell lengths | 175.790, 175.790, 339.700 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.600 - 3.100 |
R-factor | 0.1936 |
Rwork | 0.192 |
R-free | 0.21590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | MR-rosetta based on PDB entries 2jch-A 5u2g-B 3vma-A 4oon-A 2olv_B |
RMSD bond length | 0.003 |
RMSD bond angle | 0.557 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MR-Rosetta |
Refinement software | PHENIX (1.20.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.180 |
High resolution limit [Å] | 3.100 | 13.860 | 3.100 |
Rmerge | 0.112 | 0.036 | 0.580 |
Rmeas | 0.128 | 0.042 | 0.658 |
Number of reflections | 36840 | 423 | 2672 |
<I/σ(I)> | 11.77 | 26.53 | 2.95 |
Completeness [%] | 99.8 | 90.4 | 100 |
Redundancy | 4.35 | 3.657 | 4.437 |
CC(1/2) | 0.995 | 0.997 | 0.820 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | RigakuReagents Wizard3/4 screen condition B8: 100mM HEPES/NaOH pH 7.0, 10% (w/V) PEG 8000: ChtrB.19241.a.D11.PD228392 at 15.5mg/ml + 1mM imipenem: tray: 313782 b8: cryo: 25% EG: puck HIO1-1. |