6VHY

NpsA-ThdA, an artificially fused Adenylation-PCP di-domain NRPS from Klebsiella oxytoca

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	2019-04-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	58.540, 98.721, 118.754
Unit cell angles	95.33, 96.34, 106.51

Refinement procedure

Resolution	47.610 - 3.000
R-factor	0.2163
Rwork	0.214
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vhu
RMSD bond length	0.006
RMSD bond angle	0.731
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.840	3.050
High resolution limit [Å]	3.000	3.000
Rmeas	0.124	0.945
Rpim	0.045	0.338
Number of reflections	45795	2224
<I/σ(I)>	12.2	2.3
Completeness [%]	90.9	87.7
Redundancy	7.6	7.7
CC(1/2)	0.997	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		287	protein solution (19 mg/mL): 10 mM HEPES pH 8.0, 25 mM NaCl, 0.4 mM TCEP, 2.5 mM MgCl2, 5% v/v glycerol, 1.2 mM 3-hydroxybenzoyl-AVS, well solution: (0.2 M sodium formate, 20% w/v PEG3350, microbatch drop: 1.2 uL protein solution, 1 uL well solution (under paraffin oil)