8T6H

X-ray crystal structure of PfA-M1(E319A)

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	2014-07-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	74.960, 109.150, 117.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.792 - 1.981
R-factor	0.1951
Rwork	0.193
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.775
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.792	2.270
High resolution limit [Å]	1.981	2.200
Rmerge	0.212	1.071
Rmeas	0.229	1.159
Rpim	0.086	0.439
Total number of observations		28461
Number of reflections	67382	4241
<I/σ(I)>	8	2
Completeness [%]	100.0
Redundancy	6.9	6.7
CC(1/2)	0.991	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG8000, MgCl2, glycerol, Tris