7UE5

PANK3 complex structure with compound PZ-3741

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	2017-06-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	98.012, 98.012, 69.234
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.080 - 1.630
R-factor	0.1773
Rwork	0.176
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b3v
RMSD bond length	0.006
RMSD bond angle	0.925
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	1.670
High resolution limit [Å]	1.630	1.630
Rmerge	0.072	1.095
Number of reflections	48301	2976
<I/σ(I)>	37.6	1.7
Completeness [%]	99.8	99.2
Redundancy	9.1	7.6
CC(1/2)	0.999	0.678

Crystallization Conditions

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