3WCH

The complex structure of HsSQS wtih ligand BPH1237

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97622
Spacegroup name	P 1 21 1
Unit cell lengths	85.630, 153.550, 90.400
Unit cell angles	90.00, 91.18, 90.00

Refinement procedure

Resolution	25.000 - 2.500
Rwork	0.192
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.091	0.427
Number of reflections	81157
<I/σ(I)>	17	4.4
Completeness [%]	99.8	99.1
Redundancy	3.8	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.2	298	0.2M sodium citrate, 28% PEG 3350, pH 8.2, VAPOR DIFFUSION, temperature 298K