7CIV
Crystal Structure of Agmatine N-Acetyltransferase mutant S171A in complex with Ac-CoA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE TPS 05A |
Synchrotron site | NSRRC |
Beamline | TPS 05A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-11-15 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 0.99984 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.202, 51.676, 81.928 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.101 - 1.848 |
R-factor | 0.1959 |
Rwork | 0.191 |
R-free | 0.24090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5k9n |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.16) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.920 |
High resolution limit [Å] | 1.848 | 3.980 | 1.850 |
Rmerge | 0.157 | 0.068 | 0.614 |
Rmeas | 0.172 | 0.075 | 0.742 |
Rpim | 0.071 | 0.031 | 0.409 |
Number of reflections | 16586 | 1784 | 1572 |
<I/σ(I)> | 8.7 | ||
Completeness [%] | 99.7 | 99.6 | 98.1 |
Redundancy | 5.3 | 5.6 | 3 |
CC(1/2) | 0.996 | 0.684 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M sodium HEPES (pH7.0), 2.1M ammonium sulfate, soaked in 20mM Ac-CoA for 4 hours |