5MB0
Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-01-28 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.377, 73.079, 52.529 |
Unit cell angles | 90.00, 109.59, 90.00 |
Refinement procedure
Resolution | 42.750 - 1.149 |
R-factor | 0.1323 |
Rwork | 0.131 |
R-free | 0.15150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 0.939 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.800 | 1.220 |
High resolution limit [Å] | 1.150 | 1.150 |
Rmerge | 0.466 | |
Number of reflections | 113549 | |
<I/σ(I)> | 9.5 | 2.8 |
Completeness [%] | 98.8 | 95.2 |
Redundancy | 3.6 | 3.2 |
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% PEG 4000; crystals obtained by streak-seeding |