4NYH

Orthorhombic crystal form of pir1 dual specificity phosphatase core

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	200
Detector technology	CCD
Collection date	2013-03-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.070
Spacegroup name	P 21 21 21
Unit cell lengths	51.026, 62.723, 178.773
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 1.200
R-factor	0.13897
Rwork	0.137
R-free	0.16992
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.472
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.000	1.350	1.240
High resolution limit [Å]	1.200	1.290	1.200
Number of reflections	163044
<I/σ(I)>		7.28	3.03
Completeness [%]	91.0	95.5	55.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	290	0.1 M Potassium thiocyanate, 30% w/v Polyethylene glycol monomethyl ether 2,000, pH 5.5, VAPOR DIFFUSION, temperature 290K
1	VAPOR DIFFUSION	5.5	290	0.1 M Potassium thiocyanate, 30% w/v Polyethylene glycol monomethyl ether 2,000, pH 5.5, VAPOR DIFFUSION, temperature 290K