3UGF

Crystal structure of a 6-SST/6-SFT from Pachysandra terminalis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2007-11-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	89.080, 125.270, 148.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.450 - 1.700
R-factor	0.1716
Rwork	0.171
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ac1
RMSD bond length	0.008
RMSD bond angle	1.114
Data reduction software	XDS
Data scaling software	SCALA (3.3.9)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.872	49.650	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.034	0.883
Total number of observations		39868	176271
Number of reflections	182827
<I/σ(I)>	12.7	16.7
Completeness [%]	99.9	99.9	100
Redundancy	6.7	6.4	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	0.1M citrate, 0.7M ammonium sulfate, 1M Li-sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K