9G9S

Crystal structure of PbdA bound to veratrate

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	2021-06-28
Detector	DECTRIS EIGER2 XE CdTe 16M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	50.999, 55.357, 64.693
Unit cell angles	98.68, 95.00, 99.01

Refinement procedure

Resolution	63.540 - 1.850
Rwork	0.208
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.697
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.540	63.540	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.129	0.035	1.109
Rmeas	0.182	0.050	1.568
Rpim	0.129	0.035	1.109
Number of reflections	57209	495	3478
<I/σ(I)>	4.8	17.2	0.9
Completeness [%]	97.6	99.4	95.9
Redundancy	3.2	3.6	3.5
CC(1/2)	0.990	0.991	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.8 M Sodium phosphate, 0.8 M Potassium phosphate, 0.1 M HEPES 7.5