4QIC

Co-Crystal Structure of Anti-anti-sigma factor PhyR complexed with Anti-sigma factor NepR from Bartonella quintana

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	2004-01-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	76.800, 86.700, 106.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.910 - 2.050
R-factor	0.1905
Rwork	0.189
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g97
RMSD bond length	0.012
RMSD bond angle	1.432
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.075	0.041	0.532
Number of reflections	45189	584	3278
<I/σ(I)>	16.64	40.76	3.31
Completeness [%]	99.9	97.2	100
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Morpheus(c8): 12.5% PEG-1000, 12.5% PEG-3350, 12.5% MPD, 0.1M MOPS/ HEPES-Na, 0.03M each sodium nitrate, disodium hydrogen phosphate, ammonium sulfate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K