6D9N

Crystal structure of an organic hydroperoxide resistance protein from Elizabethkingia anophelis with crystallant-derived thiocyanate bound

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	2017-10-18
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	47.390, 50.030, 57.980
Unit cell angles	90.00, 102.63, 90.00

Refinement procedure

Resolution	40.394 - 1.200
R-factor	0.141
Rwork	0.141
R-free	0.15750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n2f
RMSD bond length	0.011
RMSD bond angle	1.287
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((dev_3092: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.047	0.026	0.572
Rmeas	0.054	0.030	0.660
Number of reflections	82449	976	6071
<I/σ(I)>	15.13	43.57	2.45
Completeness [%]	99.6	99.1	99.1
Redundancy	4.076	3.901	4.02
CC(1/2)	0.999	0.998	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	290	26.04 mg/mL ElanA.00074.a.B1.PW38309 + MCSG1 D4 (294273d4) (200 mM sodium thiocyanate, pH 6.9, 20% w/v PEG3350), cryoprotectant: 15% ethylene glycol, puck id hay3-7