8BAT

Geobacter lovleyi NADAR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-08
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976254
Spacegroup name	P 21 2 21
Unit cell lengths	39.279, 81.597, 86.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.468 - 2.300
Rwork	0.181
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2 model
RMSD bond length	0.011
RMSD bond angle	1.954
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.468	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.173	1.475
Rmeas	0.210	1.636
Rpim	0.087	0.699
Number of reflections	12984	1242
<I/σ(I)>	6.2	1
Completeness [%]	100.0	100
Redundancy	5.6	5.3
CC(1/2)	0.994	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.15 M Potassium thiocyanate, 0.1 M Tris pH 7.5, 18% (w/v) PEG 5000 MME