8TEF

PorX primitive monoclinic crystal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9823
Spacegroup name	P 1 21 1
Unit cell lengths	133.520, 57.517, 149.141
Unit cell angles	90.00, 98.39, 90.00

Refinement procedure

Resolution	45.400 - 2.850
R-factor	0.17896
Rwork	0.177
R-free	0.22159
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.238
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.000	46.000	2.900
High resolution limit [Å]	2.850	7.720	2.850
Rmerge	0.103	0.044	0.325
Rmeas	0.119	0.052	0.379
Rpim	0.058	0.026	0.191
Total number of observations	210610
Number of reflections	53000	2821	2594
<I/σ(I)>	7.7
Completeness [%]	100.0	100	100
Redundancy	4	3.7	3.8
CC(1/2)	0.984	0.995	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.1	293	0.2 M lithium sulfate, 0.1 M tris pH 8.1 and 35% polyethylene glycol 400