5P3L
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 174
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 | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.310, 73.119, 52.663 |
Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
Resolution | 42.784 - 1.250 |
R-factor | 0.1489 |
Rwork | 0.148 |
R-free | 0.16970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.200 |
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] | 42.784 | 1.330 | |
High resolution limit [Å] | 1.250 | 3.740 | 1.250 |
Rmerge | 0.064 | 0.040 | 0.356 |
Rmeas | 0.078 | 0.049 | 0.438 |
Total number of observations | 242042 | ||
Number of reflections | 86651 | 3173 | 13482 |
<I/σ(I)> | 9.57 | 27.84 | 2.56 |
Completeness [%] | 96.8 | 92.3 | 93.5 |
Redundancy | 2.793 | ||
CC(1/2) | 0.997 | 0.996 | 0.804 |
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 174 with the SMILES code CCOC(=O)N\N=C\C1=CC=C(F)C=C1F |