9G9R

Crystal structure of PbdA bound to p-ethylbenzoate

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 16M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	51.751, 54.437, 64.018
Unit cell angles	99.54, 95.38, 102.64

Refinement procedure

Resolution	52.130 - 1.650
Rwork	0.194
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.705
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]	52.130	52.130	1.680
High resolution limit [Å]	1.650	8.890	1.650
Rmerge	0.091	0.015	1.614
Rmeas	0.129	0.022	2.283
Rpim	0.091	0.015	1.614
Number of reflections	77677	513	3887
<I/σ(I)>	6	31	0.7
Completeness [%]	96.9	99.4	95.2
Redundancy	3.1	3.5	3.3
CC(1/2)	0.976	0.873	0.345

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 pH 7.5