3OEP

Crystal structure of TTHA0988 in space group P43212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 43 21 2
Unit cell lengths	75.289, 75.289, 183.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.400 - 1.750
R-factor	0.1641
Rwork	0.163
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IDENTICAL PROTEIN IN SPACEGROUP P212121
RMSD bond length	0.006
RMSD bond angle	1.166
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (1.3.3)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.118	0.048	0.817
Number of reflections	53995
<I/σ(I)>	11.3	36.7	4.1
Completeness [%]	100.0	99.8	100
Redundancy	14.1	13.2	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	17.9%(w/v) PEG 8000, 10.5%(v/v) glycerol, 60mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K