7OJT

Crystal structure of unliganded PatA, a membrane associated acyltransferase from Mycobacterium smegmatis

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	2019-02-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	81.310, 92.970, 81.090
Unit cell angles	90.00, 90.33, 90.00

Refinement procedure

Resolution	46.480 - 3.670
R-factor	0.2689
Rwork	0.268
R-free	0.29030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f2z
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.480	3.800
High resolution limit [Å]	3.670	3.670
Rmerge	0.179	1.459
Rmeas	0.194
Rpim	0.074	0.611
Number of reflections	90742	7983
<I/σ(I)>	9.96	1.41
Completeness [%]	99.1	94.9
Redundancy	6.8	6.5
CC(1/2)	0.998	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	100 mM imidazole/MES monohydrate pH 8.5, 60 mM divalent cations mixture (Magnesium chloride hexahydrate and calcium chloride dihydrate) and 50% (w/v) of precipitant mix based on 20% (w/v) PEG 4000 and 40% (w/v) glycerol (Morpheus protein crystallization screen)