6SQ8

Structure of amide bond synthetase McbA from Marinactinospora thermotolerans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	120
Detector technology	PIXEL
Collection date	2018-05-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	119.085, 131.028, 196.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.540 - 2.590
R-factor	0.2146
Rwork	0.213
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h1b
RMSD bond length	0.009
RMSD bond angle	1.337
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.540	2.660
High resolution limit [Å]	2.590	2.590
Rmerge	0.260	0.860
Rpim	0.130	0.470
Number of reflections	95977	6982
<I/σ(I)>	6.2	2.2
Completeness [%]	100.0
Redundancy	8.1
CC(1/2)	0.990	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	1.6 M sodium citrate pH 7.5; 6% (w/v) ethylene glycol