3TDO

Crystal structure of HSC at pH 9.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.975
Spacegroup name	P 21 21 21
Unit cell lengths	98.824, 118.739, 149.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.412 - 2.197
R-factor	0.1807
Rwork	0.180
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.124
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.197	5.970	2.197
Rmerge	0.078	0.043	0.898
Number of reflections	90263
<I/σ(I)>	8.4
Completeness [%]	99.9	99	100
Redundancy	9.7	9.3	9.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	PEG 400, pH 7.5, vapor diffusion, temperature 298K