7KW3

Non Ribosomal PCP domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-10-18
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9537
Spacegroup name	P 43 3 2
Unit cell lengths	100.914, 100.914, 100.914
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.130 - 2.300
R-factor	0.1852
Rwork	0.184
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model from iTasser
RMSD bond length	0.006
RMSD bond angle	0.822
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.130	2.380
High resolution limit [Å]	2.300	2.300
Rpim	0.030	0.390
Number of reflections	8284	780
<I/σ(I)>	24.3	2.1
Completeness [%]	100.0
Redundancy	40.9
CC(1/2)	1.000	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293.15	BIS-TRIS, Ammonium Sulfate