7CIU

Crystal Structure of Agmatine N-Acetyltransferase mutant S171A apo form

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 1 21 1
Unit cell lengths	49.201, 59.905, 64.850
Unit cell angles	90.00, 93.24, 90.00

Refinement procedure

Resolution	25.188 - 1.825
R-factor	0.2155
Rwork	0.212
R-free	0.27020
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	1.890
High resolution limit [Å]	1.820	3.920	1.820
Rmerge	0.118	0.051	0.431
Rmeas	0.130	0.056	0.505
Rpim	0.052	0.024	0.262
Total number of observations	189658
Number of reflections	33244	3447	3297
<I/σ(I)>	9.6
Completeness [%]	99.0	99.8	98.4
Redundancy	5.7	5.5	3.6
CC(1/2)		0.998	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M sodium HEPES (pH7.0), 1.6M ammonium sulfate