5P1I
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 101
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 | CCD |
Collection date | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.323, 73.022, 53.023 |
Unit cell angles | 90.00, 109.59, 90.00 |
Refinement procedure
Resolution | 28.132 - 1.338 |
R-factor | 0.1428 |
Rwork | 0.141 |
R-free | 0.16530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.167 |
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 | 1.420 | |
High resolution limit [Å] | 1.340 | 4.000 | 1.340 |
Rmerge | 0.076 | 0.037 | 0.553 |
Rmeas | 0.087 | 0.042 | 0.638 |
Total number of observations | 302260 | ||
Number of reflections | 72910 | 2802 | 11570 |
<I/σ(I)> | 12.44 | 33.7 | 2.43 |
Completeness [%] | 99.5 | 99.1 | 98.2 |
Redundancy | 4.145 | ||
CC(1/2) | 0.998 | 0.997 | 0.750 |
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 101 with the SMILES code CC1=CC(C)=C(NC(=O)CCCN2CCCC2)C(C)=C1 |