6B8E

Multiconformer model of apo WT PTP1B with glycerol at 180 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]	180
Detector technology	PIXEL
Collection date	2014-09-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.115869
Spacegroup name	P 31 2 1
Unit cell lengths	88.570, 88.570, 104.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.180 - 1.820
R-factor	0.1719
Rwork	0.171
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.015
Data reduction software	XDS (March 1, 2015)
Data scaling software	XSCALE (March 1, 2015)
Phasing software	PHASER
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.180	1.885
High resolution limit [Å]	1.820	1.820
Rmerge	0.089	1.483
Rmeas	0.096	1.585
Rpim	0.034	0.556
Number of reflections	42866	4223
<I/σ(I)>	21.4	1.46
Completeness [%]	99.9	99.98
Redundancy	7.9	7.9
CC(1/2)	0.999	0.520

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, 16% PEG 8000, 2% ethanol, 10% glycerol