8F7G

The condensation domain of surfactin A synthetase C in space group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	75.759, 82.974, 86.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.900 - 2.400
R-factor	0.2209
Rwork	0.219
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.488
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmeas	0.144	0.560
Rpim	0.043	0.288
Number of reflections	21197	782
<I/σ(I)>	13.3	1.8
Completeness [%]	94.2
Redundancy	8.9
CC(1/2)	0.993	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.04 M KH2PO4, 16 %w/v PEG 8K and 20% (v/v) glycerol