5UPT
Acyl-CoA synthetase PtmA2 from Streptomyces platensis in complex with SBNP468 ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-09 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9792 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 146.158, 146.158, 71.138 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.200 - 1.920 |
R-factor | 0.1658 |
Rwork | 0.164 |
R-free | 0.19550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5e7q |
RMSD bond length | 0.013 |
RMSD bond angle | 1.650 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.950 |
High resolution limit [Å] | 1.920 | 5.210 | 1.920 |
Rmerge | 0.097 | 0.074 | 0.841 |
Rmeas | 0.103 | 0.079 | 0.926 |
Rpim | 0.033 | 0.026 | 0.377 |
Total number of observations | 532202 | ||
Number of reflections | 59353 | ||
<I/σ(I)> | 11.5 | 2.2 | |
Completeness [%] | 99.5 | 98.5 | 98.7 |
Redundancy | 9 | 9.1 | 5.9 |
CC(1/2) | 0.996 | 0.660 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 289 | 0.1 M Bis_Tris Propane buffer, 1.5 M lithium sulfate, 0.01 M Hexammine cobalt chloride |