3TDS

Crystal structure of HSC F194I

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	98.611, 118.051, 150.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.974 - 1.975
R-factor	0.1782
Rwork	0.177
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.899
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	1.975	5.510	2.030
Rmerge	0.093	0.052	0.771
<I/σ(I)>	9.4
Completeness [%]	99.7	94.9	100
Redundancy	7.3	6.5	7.5

Crystallization Conditions

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