2QDM

Crystal structure of the HePTP catalytic domain C270S/D236A/Q314A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-26
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1000
Spacegroup name	C 1 2 1
Unit cell lengths	119.324, 39.041, 83.473
Unit cell angles	90.00, 124.53, 90.00

Refinement procedure

Resolution	20.000 - 2.050
R-factor	0.16636
Rwork	0.164
R-free	0.20821
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zc0
RMSD bond length	0.015
RMSD bond angle	1.465
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.046	0.120
Number of reflections	19884
<I/σ(I)>	26.9
Completeness [%]	99.1	92.8
Redundancy	3.3	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	1.5 M AMMONIUM CHLORIDE, 0.1 M SODIUM ACETATE, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K