6CK1

Crystal structure of Paracoccus denitrificans AztD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	89.510, 96.380, 175.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.740 - 2.150
R-factor	0.1815
Rwork	0.179
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.066
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.740	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.097	0.609
Rmeas	0.104	0.678
Rpim	0.037	0.293
Number of reflections	80583	6497
<I/σ(I)>	19.7	2.8
Completeness [%]	96.8	79.02
Redundancy	7.5	4.89
CC(1/2)	0.998	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	292	10 mg/mL protein was combined in a 1:1 ratio with reservoir solution containing 24% PEG 4000, 0.1 M sodium acetate pH 5.4, 0.1 M magnesium nitrate, 2.5% w/v 1-ethyl-3-methylimidazolium chloride