8TED

PorX primitive orthorhombic crystal form

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	84.696, 97.849, 133.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.400 - 2.100
R-factor	0.181
Rwork	0.179
R-free	0.22563
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.484
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.160	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.091	0.573
Rmeas	0.098	0.620
Rpim	0.038	0.234
Total number of observations	434300	31100
Number of reflections	65014	4531
<I/σ(I)>	13.7	3.5
Completeness [%]	99.6
Redundancy	6.7	6.9
CC(1/2)	0.998	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.16 M calcium acetate, 0.08 M sodium cacodylate pH 6.5, 14.4% polyethylene glycol 8000 and 20% glycerol, 0.5 M sodium bromide