6B8X

Multiconformer model of apo WT PTP1B with glycerol at 278 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	278
Detector technology	PIXEL
Collection date	2014-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	89.520, 89.520, 106.250
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.230 - 1.740
R-factor	0.1764
Rwork	0.175
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.076
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	Inner shell	Outer shell
Low resolution limit [Å]	34.230	34.230	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.098	0.021	1.248
Rmeas	0.107	0.024	1.361
Number of reflections	50498	618	3644
<I/σ(I)>	17.01	57.82	1.51
Completeness [%]	99.0	95.1	98.3
Redundancy	5.923	5.013	6.204
CC(1/2)	0.999	0.999	0.484

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