6B8Z

Multiconformer model of WT PTP1B with BB3 at 273 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	273
Detector technology	PIXEL
Collection date	2016-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.11583
Spacegroup name	P 31 2 1
Unit cell lengths	89.650, 89.650, 106.390
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.825 - 1.800
R-factor	0.1698
Rwork	0.169
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.103
Data reduction software	XDS (May 1, 2016)
Data scaling software	XSCALE (May 1, 2016)
Phasing software	PHASER
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.825	44.825	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.141	0.062	2.724
Rmeas	0.150	0.067	2.902
Number of reflections	88651	996	6531
<I/σ(I)>	8.5	30.85	0.56
Completeness [%]	100.0	99.7	100
Redundancy	8.706	8.601	8.476
CC(1/2)	0.997	0.994	0.178

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol