5RK1
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1507502062
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97622 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.717, 26.995, 55.714 |
Unit cell angles | 90.00, 99.94, 90.00 |
Refinement procedure
Resolution | 40.240 - 1.271 |
R-factor | 0.2001 |
Rwork | 0.199 |
R-free | 0.21980 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.880 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.245 | 40.245 | 1.359 |
High resolution limit [Å] | 1.283 | 3.790 | 1.283 |
Rmeas | 0.038 | 0.030 | 0.472 |
Rpim | 0.015 | 0.012 | 0.251 |
Total number of observations | 152305 | 8150 | 4173 |
Number of reflections | 25605 | ||
<I/σ(I)> | 22.8 | 58 | 2.3 |
Completeness [%] | 87.3 | 99.8 | 35.5 |
Redundancy | 5.9 | 6.4 | 3.3 |
CC(1/2) | 0.999 | 0.999 | 0.847 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |