5P25
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 123
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 | 2014-06-04 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.236, 72.899, 52.622 |
Unit cell angles | 90.00, 109.28, 90.00 |
Refinement procedure
Resolution | 28.115 - 1.259 |
R-factor | 0.1339 |
Rwork | 0.133 |
R-free | 0.15920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.201 |
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] | 42.700 | 1.340 | |
High resolution limit [Å] | 1.260 | 3.770 | 1.260 |
Rmerge | 0.066 | 0.023 | 0.688 |
Rmeas | 0.075 | 0.027 | 0.792 |
Total number of observations | 362402 | ||
Number of reflections | 86760 | 3310 | 13897 |
<I/σ(I)> | 14.31 | 51.06 | 2.08 |
Completeness [%] | 99.7 | 99.3 | 99.2 |
Redundancy | 4.177 | ||
CC(1/2) | 0.999 | 0.999 | 0.722 |
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 123 with the SMILES code COC(=O)C1=CC(Br)=CC=C1N |