5P2X
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 150
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-23 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.219, 72.976, 52.535 |
Unit cell angles | 90.00, 109.15, 90.00 |
Refinement procedure
Resolution | 28.132 - 1.399 |
R-factor | 0.14 |
Rwork | 0.138 |
R-free | 0.17050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.163 |
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] | 42.717 | 1.480 | |
High resolution limit [Å] | 1.400 | 4.180 | 1.400 |
Rmerge | 0.074 | 0.042 | 0.604 |
Rmeas | 0.085 | 0.048 | 0.707 |
Total number of observations | 255493 | ||
Number of reflections | 62055 | 2426 | 9019 |
<I/σ(I)> | 12.42 | 35.68 | 2.25 |
Completeness [%] | 97.6 | 98.6 | 88.4 |
Redundancy | 4.117 | ||
CC(1/2) | 0.998 | 0.997 | 0.728 |
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 150 with the SMILES code CN(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=NO1 |