6B90

Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2002-11-28
Detector	MARRESEARCH
Wavelength(s)	0.8110
Spacegroup name	P 31 2 1
Unit cell lengths	88.118, 88.118, 103.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.817 - 1.950
R-factor	0.1594
Rwork	0.158
R-free	0.19260
RMSD bond length	0.010
RMSD bond angle	1.014
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	34528	3375
<I/σ(I)>	26.4	4.4
Completeness [%]	100.0	100
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	well solution: PEG 8000, magnesium acetate, Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K