5P86
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 339
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.227, 72.998, 52.816 |
Unit cell angles | 90.00, 109.56, 90.00 |
Refinement procedure
Resolution | 42.618 - 1.330 |
R-factor | 0.13 |
Rwork | 0.128 |
R-free | 0.15970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.203 |
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] | 42.617 | 1.410 | |
High resolution limit [Å] | 1.330 | 3.970 | 1.330 |
Rmerge | 0.056 | 0.023 | 0.465 |
Rmeas | 0.064 | 0.027 | 0.534 |
Total number of observations | 310693 | ||
Number of reflections | 74073 | 2858 | 11897 |
<I/σ(I)> | 17.98 | 54.75 | 3.43 |
Completeness [%] | 99.7 | 99.4 | 99.4 |
Redundancy | 4.194 | ||
CC(1/2) | 0.999 | 0.999 | 0.843 |
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 339 with the SMILES code OC(=O)C1=CN=CC(=C1)N1C=CC=C1 |