5P5U
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 255
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 | 45.290, 73.089, 52.793 |
Unit cell angles | 90.00, 109.61, 90.00 |
Refinement procedure
Resolution | 19.181 - 1.419 |
R-factor | 0.1344 |
Rwork | 0.133 |
R-free | 0.16720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.166 |
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] | 19.181 | 1.500 | |
High resolution limit [Å] | 1.420 | 4.170 | 1.420 |
Rmerge | 0.064 | 0.020 | 0.502 |
Rmeas | 0.073 | 0.023 | 0.577 |
Total number of observations | 256414 | ||
Number of reflections | 61045 | 2454 | 9738 |
<I/σ(I)> | 17.31 | 60.27 | 3.1 |
Completeness [%] | 99.6 | 98.5 | 99 |
Redundancy | 4.2 | ||
CC(1/2) | 0.999 | 0.999 | 0.831 |
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 255 with the SMILES code O=C(CC1=CN2C=CC=CC2=N1)NC1=CC=CC=C1 |