6G7N

Trichodesmium Tery_3377 (IdiA) (FutA) with iron and alanine ligand.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979490
Spacegroup name	P 1 21 1
Unit cell lengths	56.220, 83.190, 65.160
Unit cell angles	90.00, 95.25, 90.00

Refinement procedure

Resolution	83.190 - 1.100
R-factor	0.1346
Rwork	0.134
R-free	0.15120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.568
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.190	83.190	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.047	0.040	0.352
Rmeas	0.056	0.048	0.428
Total number of observations	769551
Number of reflections	239749	2767	17697
<I/σ(I)>	11.73	27.28	3
Completeness [%]	99.4	98.6	99.5
Redundancy	3.21	3.572	3.03
CC(1/2)	0.998	0.996	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	L-Na-Glutamate, Alanine (racemic), Glycine, Lysine HCl (racemic), Serine (racemic), Sodium HEPES, MOPS (acid), PEG500MME, PEG20000.