7UES

PANK3 complex structure with compound PZ-4202

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	2018-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	98.011, 98.011, 69.057
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.160 - 1.800
R-factor	0.1711
Rwork	0.170
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 6B3V
RMSD bond length	0.007
RMSD bond angle	0.913
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	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.090	1.235
Rmeas	0.095
Rpim	0.027	0.369
Number of reflections	35321	2164
<I/σ(I)>	33.7	2.2
Completeness [%]	99.1	98.4
Redundancy	11.8	11.9
CC(1/2)	0.987	0.854

Crystallization Conditions

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