3ORE

Crystal structure of TTHA0988 in space group P6522

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-06-26
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 65 2 2
Unit cell lengths	142.071, 142.071, 259.133
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.870 - 2.900
R-factor	0.2863
Rwork	0.285
R-free	0.31620
Structure solution method	MIRAS
RMSD bond length	0.005
RMSD bond angle	0.940
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE (2.10)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.078	0.040	0.296
Number of reflections	32167
<I/σ(I)>	15.4	35.3	2.8
Completeness [%]	91.8	98.7	41.4
Redundancy	7.1	7.1	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	298	3.3M NaCl, 0.04M HEPES, 4.6%(v/v) 1-propanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K