8T83

X-ray crystal structure of PfA-M1(M462K)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	76.340, 108.950, 118.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.795 - 2.000
R-factor	0.1877
Rwork	0.186
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.488
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.795	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.150	0.836
Rmeas	0.162	0.909
Rpim	0.060	0.351
Total number of observations		27671
Number of reflections	66860	4416
<I/σ(I)>	10.3	2.2
Completeness [%]	99.4
Redundancy	7	6.3
CC(1/2)	0.995	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 8000, MgCl2, Glycerol, Tris