8T7P

X-ray crystal structure of PfA-M1(M462S)

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	2016-11-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	75.010, 108.930, 117.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.369 - 2.000
R-factor	0.2069
Rwork	0.205
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.567
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.370	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.271	1.791
Rmeas	0.295	1.962
Rpim	0.113	0.786
Total number of observations	430454	26220
Number of reflections	65665	4527
<I/σ(I)>	6.7	1
Completeness [%]	99.8
Redundancy	6.6	5.8
CC(1/2)	0.984	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 8000, magnesium chloride, glycerol, tris