7UEX

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	97.907, 97.907, 68.907
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.950 - 1.900
R-factor	0.1813
Rwork	0.180
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 6B3V
RMSD bond length	0.003
RMSD bond angle	0.631
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	0.079	0.845
Rmeas	0.084	0.904
Rpim	0.027	0.317
Number of reflections	30274	1853
<I/σ(I)>	32.3	2.3
Completeness [%]	99.8	100
Redundancy	9.2	8
CC(1/2)	0.996	0.844

Crystallization Conditions

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