6PE6

PANK3 complex structure with compound PZ-3022

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	CCD
Collection date	2017-10-03
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	97.800, 97.800, 69.284
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.133 - 1.600
R-factor	0.191469990568
Rwork	0.190
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b3v
RMSD bond length	0.007
RMSD bond angle	0.995
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.068	0.047	0.807
Rmeas	0.072	0.050	0.869
Rpim	0.024	0.017	0.317
Number of reflections	50252	2685	2440
<I/σ(I)>	30.7
Completeness [%]	98.9	99.2	97.5
Redundancy	9.2	8.8	7.1
CC(1/2)		0.998	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291.15	PEG 4000, ammonium acetate, citrate