8THP

PorX phosphatase null mutant (T271V)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.953
Spacegroup name	P 21 21 21
Unit cell lengths	86.089, 96.978, 130.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.950 - 2.600
R-factor	0.25256
Rwork	0.250
R-free	0.30458
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.068
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]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.096	0.037	0.367
Rmeas	0.108	0.041	0.409
Rpim	0.047	0.017	0.179
Total number of observations	169922
Number of reflections	34201	1869	1656
<I/σ(I)>	7.6
Completeness [%]	99.9	99.6	99.8
Redundancy	5	4.8	5.1
CC(1/2)	0.990	0.999	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.14	293	0.16 M calcium acetate, 0.08 M sodium cacodylate pH 6.14, 14.4% polyethylene glycol 8K, 20% Glycerol