6P5Q

X-ray structure of Fe(II)-soaked UndA bound to lauric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 2 2 21
Unit cell lengths	68.009, 74.148, 142.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.080 - 1.860
R-factor	0.1987
Rwork	0.198
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wwj
RMSD bond length	0.003
RMSD bond angle	0.533
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.000	1.890
High resolution limit [Å]	1.840	1.860
Rmerge	0.058	0.469
Number of reflections	61998	3070
<I/σ(I)>	29.1
Completeness [%]	98.9
Redundancy	5.8
CC(1/2)	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M MES pH 6.5, 1.8 M ammonium sulfate