8B1H

DtpB-Nb132-KV

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	2020-01-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 2 21 21
Unit cell lengths	54.342, 125.708, 168.374
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.950 - 2.600
R-factor	0.2273
Rwork	0.226
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gs4
RMSD bond length	0.010
RMSD bond angle	1.317
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.980	2.693
High resolution limit [Å]	2.600	2.600
Number of reflections	68477	3553
<I/σ(I)>	13.06
Completeness [%]	99.9
Redundancy	2
CC(1/2)	1.000	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	100 mM MES pH 6.0, 30-40 % PEG 400 100-300 mM NaCl, 200 mM BaCl2, and 20 mM KV