7UE3

PANK3 complex structure with compound PZ-3804

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	98.198, 98.198, 69.169
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.140 - 1.560
R-factor	0.1697
Rwork	0.169
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b3v
RMSD bond length	0.009
RMSD bond angle	1.221
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	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.063	0.811
Number of reflections	55022	3354
<I/σ(I)>	34.9	2.3
Completeness [%]	100.0	100
Redundancy	7.3	6.1
CC(1/2)	0.999	0.805

Crystallization Conditions

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