5P06
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 53
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 | 2014-02-15 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.245, 72.897, 52.729 |
Unit cell angles | 90.00, 109.43, 90.00 |
Refinement procedure
Resolution | 21.832 - 1.319 |
R-factor | 0.1293 |
Rwork | 0.128 |
R-free | 0.14920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.208 |
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] | 42.668 | 1.400 | |
High resolution limit [Å] | 1.320 | 3.940 | 1.320 |
Rmerge | 0.048 | 0.022 | 0.418 |
Rmeas | 0.055 | 0.026 | 0.477 |
Total number of observations | 315928 | ||
Number of reflections | 74369 | 2899 | 11666 |
<I/σ(I)> | 18.21 | 52.82 | 3.41 |
Completeness [%] | 97.9 | 98.6 | 95.7 |
Redundancy | 4.248 | ||
CC(1/2) | 0.999 | 0.999 | 0.885 |
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 53 with the SMILES code NC1=CC(=CC(Br)=C1N)C(F)(F)F |