6H1B

Structure of amide bond synthetase Mcba K483A mutant from Marinactinospora thermotolerans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2018-01-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97624
Spacegroup name	P 21 21 21
Unit cell lengths	118.234, 130.738, 196.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	101.500 - 2.800
R-factor	0.20605
Rwork	0.204
R-free	0.24775
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gxq
RMSD bond length	0.010
RMSD bond angle	1.368
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	108.830	2.860
High resolution limit [Å]	2.800	2.800
Rmerge	0.260	1.130
Rpim	0.110	0.460
Number of reflections	75674
<I/σ(I)>	8.3	2.6
Completeness [%]	100.0
Redundancy	13.2
CC(1/2)	0.990	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	1. 6 M sodium citrate