3SEI

Crystal Structure of Caskin1 Tandem SAMs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 41
Unit cell lengths	93.114, 93.114, 39.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.000 - 2.400
R-factor	0.2033
Rwork	0.201
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qkq
RMSD bond length	0.015
RMSD bond angle	1.481
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]	90.000	90.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.114	0.037	0.503
Number of reflections	13750
<I/σ(I)>	9.5
Completeness [%]	100.0	99.7	100
Redundancy	6.4	6.1	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.9	293	1.5 M ammonium sulfate, 75 mM Tris, 25 % glycerol, pH 8.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K