7KW2

Non-ribosomal didomain (holo-PCP-C) acceptor bound state, R2577G

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	2020-06-26
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	105.501, 106.059, 106.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.680 - 2.000
R-factor	0.1953
Rwork	0.194
R-free	0.22480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model from SAD
RMSD bond length	0.004
RMSD bond angle	0.803
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]	47.680	2.040
High resolution limit [Å]	2.000	2.000
Rpim	0.060	0.650
Number of reflections	81488	4414
<I/σ(I)>	5.8
Completeness [%]	100.0	99.9
Redundancy	6.8	6.8
CC(1/2)	0.993	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	PEG 3350, magnesium formate