7XI6

Crystal structure of C56 from pSSVi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-04-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 41 2 2
Unit cell lengths	62.401, 62.401, 166.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.2326
Rwork	0.232
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o27
RMSD bond length	0.009
RMSD bond angle	1.136
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.039	0.442
Number of reflections	7725	376
<I/σ(I)>	97.7	9.95
Completeness [%]	99.9
Redundancy	26.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.5 M sodium chloride and 10% (v/v) ethanol