5P87
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 340
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 | 45.318, 73.013, 52.880 |
Unit cell angles | 90.00, 109.70, 90.00 |
Refinement procedure
Resolution | 42.664 - 1.349 |
R-factor | 0.1335 |
Rwork | 0.132 |
R-free | 0.15470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.193 |
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] | 42.664 | 1.430 | |
High resolution limit [Å] | 1.350 | 4.030 | 1.350 |
Rmerge | 0.052 | 0.020 | 0.468 |
Rmeas | 0.059 | 0.023 | 0.534 |
Total number of observations | 297865 | ||
Number of reflections | 69739 | 2721 | 11023 |
<I/σ(I)> | 19.03 | 60.55 | 3.3 |
Completeness [%] | 97.8 | 99 | 95.7 |
Redundancy | 4.271 | ||
CC(1/2) | 0.999 | 0.999 | 0.848 |
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 340 with the SMILES code OC(=O)C1=NC=C(Br)C=C1 |