7UE6

PANK3 complex structure with compound PZ-3802

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	97.837, 97.837, 69.166
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.020 - 1.740
R-factor	0.1802
Rwork	0.179
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 6B3V
RMSD bond length	0.006
RMSD bond angle	0.929
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	1.780
High resolution limit [Å]	1.740	1.740
Rmerge	0.074	0.843
Rmeas	0.083	0.941
Rpim	0.036	0.414
Number of reflections	39378	2436
<I/σ(I)>	23.4	2.1
Completeness [%]	99.6	100
Redundancy	5	4.9
CC(1/2)	0.999	0.712

Crystallization Conditions

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