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