6B0J

Crystal structure of Ps i-CgsB in complex with k-i-k-neocarrahexaose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 43 21 2
Unit cell lengths	123.390, 123.390, 240.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.750 - 2.500
R-factor	0.2155
Rwork	0.214
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hdh
RMSD bond length	0.008
RMSD bond angle	1.391
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.800	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.174	0.780
Rpim	0.067	0.311
Number of reflections	63124	63124
<I/σ(I)>		2.5
Completeness [%]		97.7
Redundancy		6.9
CC(1/2)	0.992	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.65	291	PEG 3350, citric acid, arginine