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.