1NWE

Ptp1B R47C Modified at C47 with N-[4-(2-{2-[3-(2-Bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2002-03-06
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	88.052, 88.052, 117.594
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.000 - 3.100
R-factor	0.28401
Rwork	0.283
R-free	0.30544
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	native PTP-1B
RMSD bond length	0.008
RMSD bond angle	0.954
Data scaling software	d*TREK
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	3.210
High resolution limit [Å]	3.100	3.100
Rmerge	0.187	0.397
Number of reflections	9867
<I/σ(I)>	5.8	2.6
Completeness [%]	94.2	94
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	PEG 8k, HEPES, MgOAc, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K