2DKE

Crystal structure of substrate-free form of PcyA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-10-25
Detector	RIGAKU JUPITER 210
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	75.980, 75.980, 84.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.2479
Rwork	0.243
R-free	0.29900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d1e
RMSD bond length	0.008
RMSD bond angle	1.510
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	8997
Completeness [%]	97.6	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	AMMONIUM SULFATE, PEG 400, HEPES-NAOH, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K