7UET

PANK3 complex structure with compound PZ-4140

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	98.147, 98.147, 69.115
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.500 - 1.900
R-factor	0.1715
Rwork	0.170
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 6B3V
RMSD bond length	0.006
RMSD bond angle	0.945
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	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.097	0.910
Rmeas	0.104	0.986
Rpim	0.036	0.373
Number of reflections	31036	1897
<I/σ(I)>	28.9	2.3
Completeness [%]	99.9	99.8
Redundancy	8.2	6.7
CC(1/2)	0.999	0.827

Crystallization Conditions

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