5P00
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 47
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 | 45.596, 73.457, 52.795 |
Unit cell angles | 90.00, 108.96, 90.00 |
Refinement procedure
Resolution | 39.620 - 1.508 |
R-factor | 0.1462 |
Rwork | 0.144 |
R-free | 0.17820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.217 |
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] | 43.121 | 1.600 | |
High resolution limit [Å] | 1.510 | 4.500 | 1.510 |
Rmerge | 0.061 | 0.028 | 0.494 |
Rmeas | 0.070 | 0.032 | 0.568 |
Total number of observations | 215934 | ||
Number of reflections | 51680 | 1997 | 8245 |
<I/σ(I)> | 15.59 | 43.15 | 2.69 |
Completeness [%] | 99.7 | 99.2 | 99.1 |
Redundancy | 4.178 | ||
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 47 with the SMILES code CC1=C(C)C2=C(N=CN=C2N)N1C1=CC=CC=N1 |