5K9M

Crystal Structure of PriB Binary Complex with Product Diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-09
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 2 21 21
Unit cell lengths	41.727, 83.020, 95.304
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.224 - 1.500
R-factor	0.1945
Rwork	0.194
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5inj
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.224	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.140	1.900
Number of reflections	101546
<I/σ(I)>	8.59	1.7
Completeness [%]	99.7	99.79
Redundancy	1.9	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	PriB was crystallized by sitting drop vapor diffusion method by 1:1 v/v mixing of 10 mg/mL PriB solution in the presence of 1 mM daptomycin and 1 mM Dimethylallyl diphosphate (DMAPP) with reservoir solution containing 0.1 M Tris pH 8, 28% w/v PEG 4000. The mixed drops of 0.4 uL were equilibrated over a reservoir solution of 50 uL and incubated at 20oC in the dark.