7KYJ
Structure of a GNAT superfamily PA3944 acetyltransferase in complex with zinc
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 | 2016-11-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 |
Unit cell lengths | 36.423, 43.801, 60.793 |
Unit cell angles | 98.05, 109.51, 90.10 |
Refinement procedure
Resolution | 32.170 - 2.000 |
R-factor | 0.2021 |
Rwork | 0.200 |
R-free | 0.24520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6edd |
RMSD bond length | 0.006 |
RMSD bond angle | 1.248 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.030 |
High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
Rmerge | 0.107 | 0.046 | 0.455 |
Rmeas | 0.151 | 0.065 | 0.644 |
Rpim | 0.107 | 0.046 | 0.455 |
Total number of observations | 43598 | ||
Number of reflections | 22739 | 1134 | 1113 |
<I/σ(I)> | 10.6 | ||
Completeness [%] | 97.4 | 97 | 95.8 |
Redundancy | 1.9 | 1.9 | 1.8 |
CC(1/2) | 0.968 | 0.379 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.3 uL of 8 mg/mL protein incubated with 2.5 mM CoA was mixed with 0.2 uL of the well condition (MCSG suite I condition 11 - 100 mM Tris-HCl pH 7.0, 200 mM calcium acetate, 20% w/v PEG 3000) and equilibrated against well solution in 96 Well 3 drop Crystallization Plate (Swissci). The obtained crystals were soaked with 10 mM (R)-3-(2-chloroacetamido)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid. |