6X4K

PANK3 complex structure with compound PZ-2890

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	2016-07-29
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	98.485, 98.485, 69.016
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.280 - 2.100
R-factor	0.1746
Rwork	0.173
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kpr
RMSD bond length	0.007
RMSD bond angle	0.922
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	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.102	0.851
Number of reflections	22980	1644
<I/σ(I)>	21.8	2.3
Completeness [%]	99.9	100
Redundancy	6.2
CC(1/2)	0.997	0.752

Crystallization Conditions

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