8OYG

Crystal structure of ASBTNM in complex with pantoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	C 1 2 1
Unit cell lengths	84.963, 89.364, 53.052
Unit cell angles	90.00, 124.40, 90.00

Refinement procedure

Resolution	44.000 - 2.300
R-factor	0.2282
Rwork	0.226
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.440
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.000	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.118	0.463
Rmeas	0.137	0.578
Rpim	0.068	0.340
Number of reflections	14273	1201
<I/σ(I)>	5.74
Completeness [%]	97.7	82.77
Redundancy	3.9	2.5
CC(1/2)	0.988	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7.5	293	0.2 M Magnesium chloride hexahydrate, 0.005 M Cadmium chloride hemi-(pentahydrate), 0.1 M Tris (pH 7.5), and 14% v/v PEG 500 MME