6PT6

Crystal structure of PsS1_NC C84S in complex with i-neocarratetraose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-21
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	P 21 21 21
Unit cell lengths	57.728, 102.211, 170.745
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.780 - 2.250
R-factor	0.2027
Rwork	0.200
R-free	0.25160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pt4
RMSD bond length	0.011
RMSD bond angle	1.698
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]	50.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.096	0.292
Number of reflections	46858	4243
<I/σ(I)>	14.6
Completeness [%]	95.3
Redundancy	4
CC(1/2)	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	PEG 4000, Hepes, sodium acetate trihydrate, arginine, glycerol