7CIW

Crystal Structure of Agmatine N-Acetyltransferase mutant S171A in complex with Ac-Agm and 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	2019-10-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	42.911, 51.235, 78.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.207 - 1.600
R-factor	0.1885
Rwork	0.184
R-free	0.23380
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	1.660
High resolution limit [Å]	1.599	3.450	1.600
Rmerge	0.073	0.041	0.761
Rmeas	0.079	0.045	0.858
Rpim	0.031	0.018	0.387
Number of reflections	23468	2495	2283
<I/σ(I)>	15.1
Completeness [%]	99.6	98.9	98.6
Redundancy	6.5	6.1	4.5
CC(1/2)		0.998	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M sodium HEPES (pH7.0), 2.0M ammonium sulfate