5R1T
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry A07, DMSO-free
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX IV BEAMLINE BioMAX |
Synchrotron site | MAX IV |
Beamline | BioMAX |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-30 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.827 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.157, 73.595, 52.480 |
Unit cell angles | 90.00, 109.03, 90.00 |
Refinement procedure
Resolution | 42.690 - 1.187 |
R-factor | 0.1539 |
Rwork | 0.153 |
R-free | 0.17100 |
Structure solution method | FOURIER SYNTHESIS |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC (5.8.0238) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.690 | 50.000 | 1.260 |
High resolution limit [Å] | 1.190 | 3.540 | 1.180 |
Rmerge | 0.066 | 0.030 | 2.920 |
Rmeas | 0.071 | 0.032 | 3.164 |
Total number of observations | 700887 | ||
Number of reflections | 104124 | 4016 | 15917 |
<I/σ(I)> | 12.07 | 54.23 | 0.6 |
Completeness [%] | 98.8 | 0.996 | 0.935 |
Redundancy | 6.721 | 6.81 | 6.22 |
CC(1/2) | 0.999 | 0.999 | 0.274 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG4000 |