7UEU

PANK3 complex structure with compound PZ-4215

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	98.199, 98.199, 68.938
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.190 - 2.000
R-factor	0.1801
Rwork	0.178
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 6B3V
RMSD bond length	0.006
RMSD bond angle	0.863
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.070	1.192
Rmeas	0.075
Rpim	0.024	0.412
Number of reflections	26169	1818
<I/σ(I)>	33.2	2
Completeness [%]	99.9	99.8
Redundancy	9.5	9.2
CC(1/2)	0.991	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	PEG 4000, ammonium acetate, citrate