9P4A
E. coli Dihydropteroate Synthase in complex with pterin-based inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-04-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.600, 84.807, 82.181 |
| Unit cell angles | 90.00, 102.88, 90.00 |
Refinement procedure
| Resolution | 38.000 - 3.000 |
| R-factor | 0.243 |
| Rwork | 0.233 |
| R-free | 0.33710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.084 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 3.050 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmeas | 0.161 | 0.761 |
| Rpim | 0.080 | 0.361 |
| Number of reflections | 10646 | 588 |
| <I/σ(I)> | 13.9 | 2.01 |
| Completeness [%] | 85.3 | 98.3 |
| Redundancy | 4.1 | 4.3 |
| CC(1/2) | 0.943 | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 50 mM Tris, 32-50% Ammonium Sulfate |
