3K8J

Structure of crystal form III of TP0453

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-13
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	45.680, 157.508, 43.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.750 - 2.200
R-factor	0.21394
Rwork	0.212
R-free	0.25972
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.188
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	SHARP
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.750	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.047	0.270
Number of reflections	16362
<I/σ(I)>	43.9	6.8
Completeness [%]	98.6	88.4
Redundancy	7	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	12% PEG 3350, 0.1M MgCl2, 0.1M MES, pH 5.5, 0.5% BOG, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	12% PEG 3350, 0.1M MgCl2, 0.1M MES, pH 5.5, 0.5% BOG, VAPOR DIFFUSION, SITTING DROP, temperature 293K