5RKV
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z56877838
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 | 2019-08-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97622 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.137, 27.095, 56.370 |
Unit cell angles | 90.00, 100.43, 90.00 |
Refinement procedure
Resolution | 39.900 - 1.277 |
R-factor | 0.1848 |
Rwork | 0.184 |
R-free | 0.19250 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.870 |
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] | 39.898 | 39.898 | 1.352 |
High resolution limit [Å] | 1.288 | 3.758 | 1.288 |
Rmeas | 0.043 | 0.043 | 0.203 |
Rpim | 0.017 | 0.017 | 0.111 |
Total number of observations | 150134 | 7970 | 4024 |
Number of reflections | 25803 | ||
<I/σ(I)> | 26.7 | 48.9 | 4.8 |
Completeness [%] | 87.3 | 97.4 | 36.9 |
Redundancy | 5.8 | 6.2 | 3.1 |
CC(1/2) | 0.999 | 0.998 | 0.981 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |