7MDC

Full-length wildtype ClbP inhibited by hexanoyl-D-asparagine boronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 42 21 2
Unit cell lengths	96.718, 96.718, 183.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.580 - 2.700
Rwork	0.193
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mde
RMSD bond length	0.007
RMSD bond angle	0.922
Data reduction software	DIALS (1.14.5-g19190e3b9-release)
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.580	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.258	1.887
Rmeas	0.270	1.975
Rpim	0.081	0.580
Number of reflections	24663	2389
<I/σ(I)>	8.06
Completeness [%]	99.9	99.92
Redundancy	10.9	11.5
CC(1/2)	0.996	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		295	Precipitant composition: 1 part 0.1M imidazole pH 7.8, 10% (v/v) PEG 400, 150 mM Li2SO4, 11 mM (S)-N-(3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl)hexanamide plus 3.5 parts 0.1M tris pH 7.2, 25%(v/v) PEG400, 200 mM Li2SO4