7UEO

PANK3 complex structure with compound PZ-3977

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	2018-02-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	97.904, 97.904, 69.099
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.390 - 1.800
R-factor	0.1742
Rwork	0.173
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b3v
RMSD bond length	0.010
RMSD bond angle	1.153
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	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.076	0.905
Number of reflections	35644	2195
<I/σ(I)>	37.3	2.9
Completeness [%]	99.9	99.5
Redundancy	11.2	11.2
CC(1/2)	1.000	0.857

Crystallization Conditions

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