7UE4

PANK3 complex structure with compound PZ-3855

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	2019-08-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	98.598, 98.598, 68.965
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.300 - 1.940
R-factor	0.1797
Rwork	0.178
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b3v
RMSD bond length	0.006
RMSD bond angle	0.885
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	1.980
High resolution limit [Å]	1.940	1.940
Rmerge	0.067	0.844
Number of reflections	29091	1797
<I/σ(I)>	34.4	2
Completeness [%]	99.7
Redundancy	6.5	6.1
CC(1/2)	0.992	0.830

Crystallization Conditions

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