5P2N
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 141
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 | 45.325, 73.031, 52.656 |
Unit cell angles | 90.00, 109.05, 90.00 |
Refinement procedure
Resolution | 42.842 - 1.549 |
R-factor | 0.131 |
Rwork | 0.129 |
R-free | 0.16600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.154 |
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] | 42.842 | 1.640 | |
High resolution limit [Å] | 1.550 | 4.620 | 1.550 |
Rmerge | 0.067 | 0.023 | 0.465 |
Rmeas | 0.077 | 0.027 | 0.535 |
Total number of observations | 198839 | ||
Number of reflections | 47059 | 1819 | 7534 |
<I/σ(I)> | 16.69 | 53.25 | 3.34 |
Completeness [%] | 99.6 | 99 | 98.9 |
Redundancy | 4.225 | ||
CC(1/2) | 0.999 | 0.999 | 0.826 |
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 141 with the SMILES code CCOC(=O)C1=C(C)N=C(NC)S1 |