6B8T

Multiconformer model of apo WT PTP1B with glycerol at 240 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]	240
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	89.440, 89.440, 106.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.540 - 1.850
R-factor	0.1691
Rwork	0.167
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.104
Data reduction software	XDS (November 3, 2014)
Data scaling software	XSCALE (November 3, 2014)
Phasing software	PHASER
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.540	62.540	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.078	0.018	1.267
Rmeas	0.085	0.020	1.386
Number of reflections	42343	545	3099
<I/σ(I)>	15.28	50.02	1.38
Completeness [%]	100.0	99.8	100
Redundancy	6.062	5.306	6.123
CC(1/2)	0.999	1.000	0.542

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