5W7H

Supercharged arPTE variant R5

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	PIXEL
Collection date	2017-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	48.391, 110.076, 112.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.877 - 2.750
R-factor	0.2233
Rwork	0.221
R-free	0.27610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d2j
RMSD bond length	0.004
RMSD bond angle	0.527
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.880	2.848
High resolution limit [Å]	2.750	2.750
Rmerge	0.153	0.593
Number of reflections	188301	20742
<I/σ(I)>	15.03	4.54
Completeness [%]	91.5	100
Redundancy	12.8	13
CC(1/2)	0.998	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG 3350, sodium nitrate, zinc chloride