6NSI

Crystal structure of Fe(III)-bound YtgA from Chlamydia trachomatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.954
Spacegroup name	C 1 2 1
Unit cell lengths	47.841, 61.072, 105.500
Unit cell angles	90.00, 96.94, 90.00

Refinement procedure

Resolution	19.077 - 2.000
R-factor	0.181851425707
Rwork	0.180
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1psz
RMSD bond length	0.008
RMSD bond angle	0.942
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.080	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.090	0.990
Rpim	0.040	0.390
Number of reflections	20476	2001
<I/σ(I)>	16.51	2.03
Completeness [%]	100.0	98.9
Redundancy	7.3	7.2
CC(1/2)	0.990	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	22 % (w/v) polyethylene glycol (PEG) 6000, 0.2 M CaCl2, 0.01 M FeCl3 and 0.1 M MES, pH 6.0