6UDG

Crystal structure of a Probable thiol peroxidase from Elizabethkingia anophelis NUHP1

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	2017-11-24
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	53.590, 107.800, 113.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.700 - 2.650
R-factor	0.2171
Rwork	0.209
R-free	0.28050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4je1A
RMSD bond length	0.004
RMSD bond angle	0.733
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.700	48.700	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.070	0.034	0.618
Rmeas	0.078	0.038	0.693
Total number of observations	95601
Number of reflections	19753	258	1431
<I/σ(I)>	14.18	33.98	2.84
Completeness [%]	99.7	95.6	99.8
Redundancy	4.84	3.872	4.983
CC(1/2)	0.998	0.999	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Anatrace Morpheus screen, well g8: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD: 20mM of each sodium formate, ammonium acetate, trisodium citrate, sodium potassium Ltartrate, sodium oxamate: 100mM MOPS/HEPES-Na pH 7.5: ElanA.00055.a.B1, PW38308, at 23mg/ml: cryo: direct: tray 294018 g8: puck xoe2-6.