3SEN

Structure of Caskin1 Tandem SAMs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	92.226, 94.597, 118.633
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.960 - 3.100
R-factor	0.242
Rwork	0.240
R-free	0.28150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sei
RMSD bond length	0.006
RMSD bond angle	0.907
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	3.210
High resolution limit [Å]	3.100	6.680	3.100
Rmerge	0.085	0.043	0.590
Number of reflections	19376
<I/σ(I)>	11.8
Completeness [%]	99.9	99.4	100
Redundancy	9.9	9.2	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	100 mM Na/K phosphate, 1-10% PEG 2K, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K