7UER

PANK3 complex structure with compound PZ-4071

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	97.940, 97.940, 69.393
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.970 - 1.700
R-factor	0.1785
Rwork	0.177
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 6B3V
RMSD bond length	0.006
RMSD bond angle	0.934
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	0.061	0.928
Rmeas	0.066
Rpim	0.025	0.372
Number of reflections	42377	2625
<I/σ(I)>	34.3	2.1
Completeness [%]	99.8	100
Redundancy	6.9	7
CC(1/2)	0.998	0.817

Crystallization Conditions

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