7UEQ

PANK3 complex structure with compound PZ-4061

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	2018-06-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	97.827, 97.827, 68.927
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.360 - 1.700
R-factor	0.1778
Rwork	0.176
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 6B3V
RMSD bond length	0.006
RMSD bond angle	0.919
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	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.056	0.642
Rmeas	0.061	0.695
Rpim	0.023	0.263
Number of reflections	42082	2607
<I/σ(I)>	36.4	2.5
Completeness [%]	99.9	99.9
Redundancy	6.8	6.9
CC(1/2)	0.996	0.904

Crystallization Conditions

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