6M4X
Co-crystal structure of Ac-AChBPP in complex with [N9A]LvIA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-03-25 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9796 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 207.441, 207.441, 114.061 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.584 - 2.998 |
R-factor | 0.2652 |
Rwork | 0.263 |
R-free | 0.31620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5co5 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.533 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.070 |
High resolution limit [Å] | 2.990 | 7.390 | 3.000 |
Rmerge | 0.265 | 0.046 | 1.752 |
Rmeas | 0.277 | 0.048 | 1.825 |
Rpim | 0.079 | 0.013 | 0.504 |
Number of reflections | 50297 | 3617 | 3277 |
<I/σ(I)> | 4.9 | ||
Completeness [%] | 99.9 | 99.9 | 99.8 |
Redundancy | 13.2 | 13.5 | 13.2 |
CC(1/2) | 0.999 | 0.747 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.0 M Magnesium sulfate hydrate, 0.1 M Sodium acetate trihydrate (pH 4.6) |