6LTD

Crystal Structure of Nonribosomal peptide synthetases (NRPS), FmoA3 (S1046A)-alpha-methyl-L-serine-AMP bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	95
Detector technology	PIXEL
Collection date	2017-07-01
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.00000
Spacegroup name	P 1
Unit cell lengths	96.618, 97.046, 107.821
Unit cell angles	69.71, 74.91, 63.96

Refinement procedure

Resolution	48.150 - 4.100
R-factor	0.2394
Rwork	0.237
R-free	0.29740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lta
RMSD bond length	0.011
RMSD bond angle	1.388
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.150	4.380
High resolution limit [Å]	4.100	4.100
Number of reflections	25395	4607
<I/σ(I)>	8.3
Completeness [%]	98.8
Redundancy	3.6
CC(1/2)	0.995	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES pH 7.5, 0.1M MgCl2, 25% Poly(acrylic acid sodium salt) 5100