9TJQ

G14 variant of 57aBi scaffold crystallized in P6422

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-01
Detector	Bruker PHOTON II
Wavelength(s)	1.3418
Spacegroup name	P 64 2 2
Unit cell lengths	69.451, 69.451, 117.227
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.318 - 2.190
R-factor	0.235
Rwork	0.232
R-free	0.28280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.688
Data reduction software	XDS (0.7.1)
Data scaling software	STARANISO (0.7.9)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.320	2.360
High resolution limit [Å]	2.190	2.190
Rmeas	0.188	2.162
Rpim	0.058	0.637
Number of reflections	7219	425
<I/σ(I)>	11.3
Completeness [%]	78.7	23.6
Redundancy	10.1	11.5
CC(1/2)	0.997	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	28% (v/v) PEG 400 0.2 M CaCl2, 0.1 M HEPES