7CIX

Crystal Structure of Agmatine N-Acetyltransferase mutant S171A in complex with CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	44.199, 51.585, 81.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.899 - 1.748
R-factor	0.1827
Rwork	0.179
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k9n
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.810
High resolution limit [Å]	1.748	3.770	1.750
Rmerge	0.045	0.028	0.529
Rmeas	0.049	0.031	0.589
Rpim	0.019	0.012	0.256
Number of reflections	19454	2088	1881
<I/σ(I)>	25.9
Completeness [%]	99.8	99.6	99.9
Redundancy	6.3	6.3	5.2
CC(1/2)		0.999	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M sodium HEPES (pH7.0), 2.1M ammonium sulfate