5P4Z
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 224
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.339, 73.242, 52.728 |
Unit cell angles | 90.00, 109.68, 90.00 |
Refinement procedure
Resolution | 42.691 - 1.248 |
R-factor | 0.1399 |
Rwork | 0.139 |
R-free | 0.16030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.302 |
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] | 42.691 | 1.320 | |
High resolution limit [Å] | 1.250 | 3.730 | 1.250 |
Rmerge | 0.039 | 0.012 | 0.331 |
Rmeas | 0.047 | 0.014 | 0.392 |
Total number of observations | 294420 | ||
Number of reflections | 86779 | 3383 | 13216 |
<I/σ(I)> | 18.88 | 76.72 | 3.32 |
Completeness [%] | 96.5 | 97.7 | 91 |
Redundancy | 3.392 | ||
CC(1/2) | 1.000 | 1.000 | 0.872 |
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 224 with the SMILES code CN1C=CC=C1CNCCC1=CNC2=CC=CC=C12 |