6N8E

Crystal structure of holo-ObiF1, a five domain nonribosomal peptide synthetase from Burkholderia diffusa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	81.325, 154.345, 183.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.703 - 3.000
R-factor	0.2116
Rwork	0.210
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5u89 5t3d 3flb
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.703	3.110
High resolution limit [Å]	3.000	3.000
Rmeas	0.105	0.442
Rpim	0.041	0.171
Number of reflections	47131	4545
<I/σ(I)>	11.4	3.3
Completeness [%]	99.9	99.9
Redundancy	6.4	6.6
CC(1/2)	0.995	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.8	287	well solution: 90 mM HEPES pH 6.8, 5% w/v 1,3-dimethylimidazolium dimethyl phosphate, 27% w/v PEG3350; protein sample: 25 mM HEPES pH 8.0, 25 mM NaCl, 0.4 mM TCEP, 5% v/v glycerol, 36.5 mg/mL holo-ObiF1; drop composition: 2 uL protein: 1 uL well solution under paraffin oil