6PSM

Crystal structure of PsS1_19B C77S in complex with kappa-neocarrabiose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-08
Detector	RAYONIX MX-300
Wavelength(s)	0.9794
Spacegroup name	P 31
Unit cell lengths	93.050, 93.050, 300.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.190 - 1.950
R-factor	0.1934
Rwork	0.192
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6prm
RMSD bond length	0.008
RMSD bond angle	1.430
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.190	1.980
High resolution limit [Å]	1.950	1.950
Rmerge		1.178
Number of reflections	211230	10521
<I/σ(I)>	12.6
Completeness [%]	99.7
Redundancy	11.6
CC(1/2)	0.995	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG 3350, ZnCl2, gly-gly, glycerol