30SH

Homotaurine ABC transporter substrate binding protein HtaA from C. jiansuensis in complex with homotaurine

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	2024-12-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	H 3
Unit cell lengths	138.020, 138.020, 45.939
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.875 - 1.800
Rwork	0.179
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.377
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.126))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.010	69.010	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.045	0.022	1.994
Rmeas	0.050	0.025	2.209
Rpim	0.021	0.011	0.945
Number of reflections	30256	243	1823
<I/σ(I)>	19.5	105.5	1
Completeness [%]	100.0	99.9	100
Redundancy	10.7	11.3	10.8
CC(1/2)	1.000	1.000	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277.15	70mg/ml HtaA + 1:5 molar ratio Htau in 14% w/v PEG4000, 0.1 M sodium/potassium phosphate, pH 6.2, 6% v/v MPD