5EAZ

crystal form I of YfiB belonging to space groups P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-20
Detector	RIGAKU
Wavelength(s)	1.54187
Spacegroup name	P 1 21 1
Unit cell lengths	65.849, 90.449, 66.304
Unit cell angles	90.00, 113.87, 90.00

Refinement procedure

Resolution	23.128 - 2.151
R-factor	0.2045
Rwork	0.201
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3khn
RMSD bond length	0.009
RMSD bond angle	1.085
Data reduction software	d*TREK
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.068	0.039	0.447
Total number of observations	159447
Number of reflections	37635
<I/σ(I)>	9.6
Completeness [%]	97.2	97.8	95.3
Redundancy	4.2	4.4	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.2 M lithium sulfate monohydrate, 0.1 M Tris-HCl, 30%(w/v) polyethylene glycol 4000