8BTN

Crystal structure of BcThsB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.976300
Spacegroup name	P 21 21 21
Unit cell lengths	46.183, 73.923, 125.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.520 - 3.100
R-factor	0.2407
Rwork	0.238
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.507
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (phenix-1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	125.040	3.270
High resolution limit [Å]	3.100	3.100
Rmeas	0.103	0.836
Rpim	0.028	0.225
Total number of observations	107937	15645
Number of reflections	8250	1153
<I/σ(I)>	17.7	3.4
Completeness [%]	99.9
Redundancy	13.1	13.6
CC(1/2)	0.999	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	20% (w/v) polypropylene glycol monomethyl ether 2000, 0.1M MOPS/HEPES pH 7.5, 5% (v/v) glycerol