1PYN

DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	CCD
Collection date	2001-05-09
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
格子定数 [Å]	88.710, 88.710, 104.830
格子定数 [度]	90.00, 90.00, 120.00

精密化法

残基	19.740 - 2.200
R因子	0.211
Rwork	0.198
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TYR AND INITIAL INTERNAL REFINEMENT OF OTHER COMPLEXES. RESIDUE CYS215 LISTED IN REMARK 500 CORRESPONDS TO THE ACTIVE SITE CYS WHICH IS KNOWN TO BE IN A STRAINED CONFORMATION IN THIS CLASS OF ENZYMES.
結合長の平均二乗偏差(RMSD) [Å]	0.007
結合角の平均二乗偏差(RMSD) [度]	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNX (2000)
Refinement software	CNX

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	20.000	2.180
分解能 [Å] (高)	2.100	2.100
Rmerge_l_obs	0.057	0.338
独立反射数	25276
<I/σ(I)>	20.2	2.23
完全性 [%]	94.0	73
冗長性	4.5	2.5

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	unknown *	7.1	277	Barford, D., (1994) J. Mol. Biol., 239, 726. *