3OPF

Crystal structure of TTHA0988 in space group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44B2
Synchrotron site	SPring-8
Beamline	BL44B2
Temperature [K]	100
Detector technology	CCD
Collection date	2004-12-01
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	74.505, 132.107, 177.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.050 - 1.950
R-factor	0.199
Rwork	0.197
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ore
RMSD bond length	0.006
RMSD bond angle	1.107
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.131	0.070	0.606
Number of reflections	111600
<I/σ(I)>	11.3	15.9	2.3
Completeness [%]	87.3	94.9	51.6
Redundancy	4.5	4.8	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.17M ammonium sulfate, 0.085M sodium cacodylate, 25.5% PEG 8000, 15% glycerol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K