7B1Z

Virulence-associated protein VapB from the intracellular pathogen Rhodococcus equi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.23953
Spacegroup name	C 2 2 21
Unit cell lengths	56.940, 65.340, 124.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.930 - 1.710
R-factor	0.1553
Rwork	0.154
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cv7
RMSD bond length	0.009
RMSD bond angle	0.910
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	XSCALE (Jan 31, 2020)
Phasing software	PHASER
Refinement software	PHENIX (dev_3965)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.750
High resolution limit [Å]	1.710	1.710
Rmeas	0.039	0.657
Number of reflections	25467	1845
<I/σ(I)>	28.74	2.8
Completeness [%]	99.8	99.3
Redundancy	7	4.6
CC(1/2)	1.000	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	14% PEG 4000, 0.2 M Mg(NO3)2; protein concentration: 10 mg/ml; protein buffer: 25 mM Tris, pH 7.0, 20 mM NaCl; drop size and ratio: 1 ul protein + 0.5 ul reservoir