7MDF

Full-length S95A ClbP bound to N-acyl-D-asparagine analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92020
Spacegroup name	P 42 21 2
Unit cell lengths	96.686, 96.686, 182.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.740 - 2.300
Rwork	0.191
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mde
RMSD bond length	0.007
RMSD bond angle	0.894
Data reduction software	XDS (20190806)
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX (1.19.1-4122-000)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.740	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.362	2.781
Rmeas	0.373	2.872
Rpim	0.089	0.710
Number of reflections	39268	3829
<I/σ(I)>	8.89	1.32
Completeness [%]	99.8	99.63
Redundancy	17.2	15.9
CC(1/2)	0.997	0.697

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, 5.5 mM (4-(4-bromophenyl)butanoyl)-D-asparagine plus 3.5 parts 0.1M tris pH 7.4, 28%(v/v) PEG400, 100 mM Li2SO4, 1.2% (w/v) myo-inositol