3TDP

Crystal structure of HSC at pH 4.5

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	C 2 2 21
Unit cell lengths	120.515, 162.903, 194.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.440 - 2.990
R-factor	0.189
Rwork	0.186
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.847
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	3.050
High resolution limit [Å]	2.990	8.130	3.000
Rmerge	0.138	0.038	0.707
Number of reflections	38717
<I/σ(I)>	5.7
Completeness [%]	99.9	99.5	98.5
Redundancy	7.1	6.7	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	298	PEG 6000, pH 4.5, VAPOR DIFFUSION, temperature 298K