3SSH

Engineered high-affinity halide-binding protein derived from YFP: chloride complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.266, 62.405, 69.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.220 - 1.277
R-factor	0.1311
Rwork	0.130
R-free	0.15990
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3sry
RMSD bond length	0.018
RMSD bond angle	1.736
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.220	50.000	1.300
High resolution limit [Å]	1.277	3.470	1.280
Rmerge	0.072	0.055	0.482
Number of reflections	57869
<I/σ(I)>	14.2
Completeness [%]	99.5	100	98
Redundancy	9.1	13.3	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	290	17% PEG3000, 100 mM sodium acetate, 90 mM magnesium chloride, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 290K