6X4L

PANK3 complex structure with compound PZ-3565

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	2016-10-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.004
Spacegroup name	P 31 2 1
Unit cell lengths	98.514, 98.514, 68.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.050 - 2.000
R-factor	0.1782
Rwork	0.176
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kpr
RMSD bond length	0.007
RMSD bond angle	0.874
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	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.090	0.978
Number of reflections	26579	1872
<I/σ(I)>	20.4	1.7
Completeness [%]	100.0	99.9
Redundancy	5.6	5.5
CC(1/2)	0.989	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291.15	PEG 4000, ammonium acetate, citrate