9TIA

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	71.976, 71.976, 108.713
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.001 - 2.070
R-factor	0.225
Rwork	0.222
R-free	0.28690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.848
Data reduction software	XDS (0.7.9)
Data scaling software	STARANISO (0.7.1)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.001	2.210
High resolution limit [Å]	2.070	2.070
Rmeas	0.204	3.503
Rpim	0.033	0.681
Number of reflections	8369	419
<I/σ(I)>	26.4
Completeness [%]	78.2	22.9
Redundancy	37.9	26.1
CC(1/2)	0.999	0.522

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