6PSO

Crystal structure of PsS1_19B C77S in complex with iota-neocarratetraose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-20
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	P 21 21 21
Unit cell lengths	65.264, 93.995, 170.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.010 - 2.000
R-factor	0.1989
Rwork	0.197
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6prm
RMSD bond length	0.007
RMSD bond angle	1.548
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.050	0.087
Number of reflections	70964	4544
<I/σ(I)>	25.6
Completeness [%]	99.6
Redundancy	3.7
CC(1/2)	0.997	0.983

Crystallization Conditions

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