9D2P

PANK3 complex structure with compound PZ-4127

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	2018-10-05
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	97.927, 97.927, 69.061
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.960 - 1.800
R-factor	0.1787
Rwork	0.176
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.275
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	0.065	1.046
Number of reflections	35665	2201
<I/σ(I)>	24.3	2.2
Completeness [%]	100.0	99.9
Redundancy	10.6
CC(1/2)	1.000	0.722

Crystallization Conditions

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