5WLM

De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4DH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	P 31 2 1
Unit cell lengths	81.156, 81.156, 66.331
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.240 - 1.950
R-factor	0.17228
Rwork	0.172
R-free	0.18747
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eh1
RMSD bond length	0.010
RMSD bond angle	1.117
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.240	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.179	0.848
Number of reflections	17954	2867
<I/σ(I)>	7	1.9
Completeness [%]	99.8	99.2
Redundancy	7.5	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.01 M NiCl2, 1.0 M Li2SO4 and 0.1 M Tris pH 8.5