5S8X
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9159 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.188, 26.920, 56.125 |
Unit cell angles | 90.00, 100.53, 90.00 |
Refinement procedure
Resolution | 55.180 - 1.150 |
R-factor | 0.1939 |
Rwork | 0.193 |
R-free | 0.20680 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5rji |
RMSD bond length | 0.008 |
RMSD bond angle | 0.840 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.180 | 55.180 | 1.180 |
High resolution limit [Å] | 1.150 | 5.140 | 1.150 |
Rmerge | 0.026 | 0.023 | 0.121 |
Rmeas | 0.032 | 0.028 | 0.172 |
Rpim | 0.018 | 0.016 | 0.121 |
Total number of observations | 81044 | 1581 | 256 |
Number of reflections | 31660 | ||
<I/σ(I)> | 17.7 | 42.3 | 1.5 |
Completeness [%] | 74.1 | 98.9 | 8.1 |
Redundancy | 2.6 | 3 | 1 |
CC(1/2) | 0.999 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |