6M9G

BbvCI B2 dimer with Ta6Br14 clusters

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-03
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	1.0060
Spacegroup name	C 2 2 21
Unit cell lengths	86.106, 173.304, 107.054
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.970 - 2.350
R-factor	0.1998
Rwork	0.198
R-free	0.23938
Structure solution method	MIR
RMSD bond length	0.012
RMSD bond angle	2.055
Data reduction software	HKL-2000 (v7.2)
Data scaling software	HKL-2000 (v7.2)
Phasing software	BUCCANEER (v1.5)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.970	3.430
High resolution limit [Å]	2.350	2.350
Number of reflections	33287	3011
<I/σ(I)>	23	2.1
Completeness [%]	99.1	91.4
Redundancy	21.2	11.8
CC(1/2)	0.887	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	0.8 M (NH4)2SO4, 100 mM NaOAc pH4.5