6EG7

BbvCI B2 dimer with I3C clusters

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-15
Detector	RIGAKU SATURN 70
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	93.888, 168.245, 106.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.380 - 3.000
R-factor	0.21586
Rwork	0.213
R-free	0.26197
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.753
Data reduction software	HKL-2000 (v 714)
Data scaling software	HKL-2000 (v 714)
Phasing software	SHELXDE (v1)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.000	3.110
High resolution limit [Å]	3.000	3.000
Rmeas	0.131	0.439
Rpim	0.035	0.130
Number of reflections	15456	1124
<I/σ(I)>	20.4	6
Completeness [%]	93.9	65.7
Redundancy	13.7	10.9
CC(1/2)	0.940	0.964

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