6P90

Crystal structure of PaDHDPS2-H56Q mutant

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	2019-06-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95
Spacegroup name	P 1 21 1
Unit cell lengths	43.181, 123.338, 57.418
Unit cell angles	90.00, 107.57, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.18675
Rwork	0.186
R-free	0.21932
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qze
RMSD bond length	0.009
RMSD bond angle	1.644
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.121	0.448
Rmeas	0.145	0.537
Rpim	0.055	0.207
Number of reflections	44202	2979
<I/σ(I)>	8.9	2.6
Completeness [%]	98.7	98.5
Redundancy	6.4	6.2
CC(1/2)	0.994	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	300	0.2 M MgCl2, 0.1 M Tris and PEG 8000.