7UE7

PANK3 complex structure with compound PZ-3883

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	CCD
Collection date	2017-11-14
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	98.213, 98.213, 69.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.150 - 1.550
R-factor	0.1804
Rwork	0.180
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b3v
RMSD bond length	0.006
RMSD bond angle	0.943
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	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.094	0.857
Number of reflections	56098	3455
<I/σ(I)>	28.1	1.2
Completeness [%]	99.8	98.6
Redundancy	8	5.2
CC(1/2)	0.996	0.670

Crystallization Conditions

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