3WCF

The complex structure of HsSQS wtih ligand,BPH1218

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	85.180, 153.190, 90.110
Unit cell angles	90.00, 92.37, 90.00

Refinement procedure

Resolution	25.000 - 2.220
Rwork	0.204
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezf
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	2.300
High resolution limit [Å]	2.220	2.220
Rmerge	0.058	0.271
Number of reflections	111130
<I/σ(I)>	30.14	3.6
Completeness [%]	98.3	92
Redundancy	6.1	5.2

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