2ZN7

CRYSTAL STRUCTURES OF PTP1B-Inhibitor Complexes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2003-10-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	88.490, 88.490, 104.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.700 - 2.100
R-factor	0.1791
Rwork	0.178
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qbq
RMSD bond length	0.007
RMSD bond angle	1.058
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.077	0.222
Number of reflections	27588
<I/σ(I)>		6.88
Completeness [%]	97.9	96

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	278	17% PEG 4000, 0.15M MgCl2, 0.1M Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K