6B3V

PANK3 complex with compound PZ-2891

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	2016-06-07
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	98.874, 98.874, 69.117
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.364 - 1.601
R-factor	0.1785
Rwork	0.178
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sms
RMSD bond length	0.007
RMSD bond angle	0.977
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.364	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.061	0.728
Number of reflections	51488	3594
<I/σ(I)>	34.6	1.7
Completeness [%]	99.7	98.7
Redundancy	6.8	4.4
CC(1/2)		0.712

Crystallization Conditions

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