5P73
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 300
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 | 2013-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.344, 73.073, 52.814 |
Unit cell angles | 90.00, 109.46, 90.00 |
Refinement procedure
Resolution | 42.754 - 1.019 |
R-factor | 0.1163 |
Rwork | 0.116 |
R-free | 0.12560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.241 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.754 | 1.080 | |
High resolution limit [Å] | 1.020 | 3.050 | 1.020 |
Rmerge | 0.029 | 0.019 | 0.302 |
Rmeas | 0.034 | 0.023 | 0.382 |
Total number of observations | 556419 | ||
Number of reflections | 159171 | 6248 | 21386 |
<I/σ(I)> | 20.63 | 63.79 | 2.85 |
Completeness [%] | 96.5 | 99.2 | 80.4 |
Redundancy | 3.495 | ||
CC(1/2) | 0.999 | 0.999 | 0.860 |
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; crystal obtained by streak-seeding and soaked with 90 mM of fragment 300 with the SMILES code CC1=C(C)C2=C(S1)N=C(CN1CCOCC1)NC2=O |