5P01
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 48
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 | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.614, 72.433, 52.747 |
Unit cell angles | 90.00, 108.94, 90.00 |
Refinement procedure
Resolution | 43.144 - 1.514 |
R-factor | 0.1429 |
Rwork | 0.141 |
R-free | 0.17760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.184 |
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] | 43.143 | 1.610 | |
High resolution limit [Å] | 1.510 | 4.520 | 1.510 |
Rmerge | 0.056 | 0.020 | 0.503 |
Rmeas | 0.064 | 0.022 | 0.577 |
Total number of observations | 204697 | ||
Number of reflections | 48966 | 1948 | 6641 |
<I/σ(I)> | 18.99 | 57.29 | 2.99 |
Completeness [%] | 96.9 | 99.3 | 82.1 |
Redundancy | 4.18 | ||
CC(1/2) | 0.999 | 0.999 | 0.832 |
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 48 with the SMILES code ClC1=CC=C(NC(=O)C(=O)N2CCCC2)N=C1 |