8B1A

DtpB-Nb132-AI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 2 21 21
Unit cell lengths	54.324, 125.742, 168.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.690 - 2.150
R-factor	0.2165
Rwork	0.215
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gs4
RMSD bond length	0.008
RMSD bond angle	1.011
Data reduction software	XDS
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.950	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.078
Number of reflections	120912	6245
<I/σ(I)>	18.87
Completeness [%]	99.9
Redundancy	11.4
CC(1/2)	0.999	0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292.15	100 mM HEPES pH 6.7, 30-40 % PEG 400 100-300 mM NaCl, 100-300 mM MgCl2, and 10 mM AI