5LTC

Crystal structure of doubly spin labelled VcSiaP R125

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.89429
Spacegroup name	P 21 2 21
Unit cell lengths	72.270, 78.100, 116.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.290 - 2.101
R-factor	0.2212
Rwork	0.219
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mag
RMSD bond length	0.009
RMSD bond angle	1.354
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.290	2.176
High resolution limit [Å]	2.101	2.101
Rmerge	0.043	0.510
Number of reflections	37987
<I/σ(I)>	7.25	1.2
Completeness [%]	97.0	94
Redundancy	1.9	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.2 M lithium sulfate, 0.1 M Tris pH 8.5, 1.26 M ammonium sulfate