5UYW

YfeA ancillary sites that co-load with site 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-26
Detector	RAYONIX MX300-HS
Wavelength(s)	1.28281
Spacegroup name	P 21 21 21
Unit cell lengths	62.277, 66.358, 67.086
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.138 - 1.954
R-factor	0.1903
Rwork	0.187
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uyg
RMSD bond length	0.008
RMSD bond angle	0.907
Data reduction software	HKL-2000 (v712)
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.071	0.421
Rpim	0.036	0.207
Number of reflections	20672	998
<I/σ(I)>	44.9	0.7
Completeness [%]	99.6	98.4
Redundancy	4.8	4.8
CC(1/2)	0.996	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.3	293.15	"30% PEG 4000, 20mM Bis-tris propane, 50mM sodium chloride, 0.05% w/v sodium azide, 10mM manganese chloride SOAKING: Fiber used to streak 1.5uL droplet of 10mM zinc chloride into crystallization drop. Mixture incubated 4-hrs prior to freezing."