5P5O
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 249
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 | 45.354, 73.110, 52.827 |
Unit cell angles | 90.00, 109.45, 90.00 |
Refinement procedure
Resolution | 42.766 - 1.199 |
R-factor | 0.1224 |
Rwork | 0.122 |
R-free | 0.13700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.196 |
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] | 42.766 | 1.270 | |
High resolution limit [Å] | 1.200 | 3.580 | 1.200 |
Rmerge | 0.043 | 0.031 | 0.247 |
Rmeas | 0.050 | 0.037 | 0.299 |
Total number of observations | 353213 | ||
Number of reflections | 97182 | 3879 | 12138 |
<I/σ(I)> | 16.38 | 41.01 | 4.05 |
Completeness [%] | 95.5 | 99.4 | 74.2 |
Redundancy | 3.634 | ||
CC(1/2) | 0.999 | 0.998 | 0.910 |
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 249 with the SMILES code CN(C)C(=O)C1=C(C)OC(N2C=CC=C2)=C1C#N |