9THX

G14 variant of 57aBi scaffold crystallized in I212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91841
Spacegroup name	I 21 21 21
Unit cell lengths	70.701, 72.230, 79.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.364
Rwork	0.178
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.821
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]	39.650	1.570
High resolution limit [Å]	1.360	1.360
Rmeas	0.078	1.028
Rpim	0.031	0.441
Number of reflections	26258	1314
<I/σ(I)>	12.9
Completeness [%]	60.4	9
Redundancy	6.3
CC(1/2)	0.998	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	15% (v/v) ethanol, 0.2M Lithium sulfate, 0.1M Sodium citrate