6PT9

Crystal structure of PsS1_NC C84S in complex with k-neocarrabiose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97945
Spacegroup name	P 21 21 21
Unit cell lengths	57.692, 101.793, 170.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.200 - 1.660
R-factor	0.1764
Rwork	0.175
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pt4
RMSD bond length	0.011
RMSD bond angle	1.654
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]	39.330	1.750
High resolution limit [Å]	1.660	1.660
Rmerge	0.076	0.603
Number of reflections	119231	17125
<I/σ(I)>	20.5
Completeness [%]	99.9
Redundancy	8.3

Crystallization Conditions

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