7UEV

PANK3 complex structure with compound PZ-4200

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	PIXEL
Collection date	2018-10-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	98.233, 98.233, 69.096
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.030 - 1.800
R-factor	0.1779
Rwork	0.176
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 6B3V
RMSD bond length	0.009
RMSD bond angle	1.174
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	0.080	1.099
Rmeas	0.085
Rpim	0.029	0.400
Number of reflections	35739	2224
<I/σ(I)>	31.7	2.2
Completeness [%]	99.9	99.9
Redundancy	8.5	8.4
CC(1/2)	0.998	0.818

Crystallization Conditions

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