8K5J

The structure of SenA in complex with N,N,N-trimethyl-histidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	68.986, 96.355, 62.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.480 - 1.300
R-factor	0.12399
Rwork	0.122
R-free	0.15499
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	2.139
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.480	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.040	0.137
Rmeas	0.045
Rpim	0.020
Number of reflections	97669	8833
<I/σ(I)>	30.4	9.1
Completeness [%]	94.7	86.8
Redundancy	4.4	4.4
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	20% PEG 6000, 0.1 M Tris/HCl pH 8.0, 0.2 M ammonium chloride