3TDR

Crystal structure of HSC at pH 7.5

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 1 21 1
Unit cell lengths	95.886, 101.612, 168.357
Unit cell angles	90.00, 90.16, 90.00

Refinement procedure

Resolution	48.380 - 3.200
R-factor	0.191
Rwork	0.187
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.157
Data reduction software	DENZO
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	3.260
High resolution limit [Å]	3.200	8.670	3.200
Rmerge	0.061	0.022	0.563
Number of reflections	53087
<I/σ(I)>	12.4
Completeness [%]	98.8	98.1	97.2
Redundancy	3.4	3.6	3.1

Crystallization Conditions

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