5KKW

Crystal structure of SAR11_1068 bound to a sulfobetaine (3-(1-methylpiperidinium-1-yl)propane-1-sulfonate)

Replaces:  5HMT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-07
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43
Unit cell lengths	77.665, 77.665, 44.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.840 - 1.880
R-factor	0.20672
Rwork	0.205
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5HMT
RMSD bond length	0.020
RMSD bond angle	1.917
Data reduction software	XDS (May 1, 2016)
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.840	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.078	0.581
Number of reflections	20952
<I/σ(I)>	17.2	3
Completeness [%]	95.7	67.7
Redundancy	7.4	6.2
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	1 uL protein (24 mg/mL protein in 10 mM TRIS pH 8.0, 50 mM NaCl, 10 mM 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate) + 1 uL precipitant (0.1 M MES pH 6.5, 27% (w/v) PEG 3350, 0.1 M lithium sulfate)