3CWE

PTP1B in complex with a phosphonic acid inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	1999-12-10
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	88.747, 88.747, 104.426
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.390 - 1.600
R-factor	0.177
Rwork	0.176
R-free	0.19300
RMSD bond length	0.009
RMSD bond angle	1.249
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	REFMAC (refmac_5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.700
High resolution limit [Å]	1.600	1.600
Number of reflections	63877
<I/σ(I)>	12.4	2.2
Completeness [%]	99.9	100
Redundancy	5.3	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	284	PEG 3350, MGCL2, HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 284K