4XWP

Structure of PE-PPE domains of ESX-1 secreted protein EspB, C2221 in presence of Ca

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	66.240, 69.510, 119.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.570 - 1.820
R-factor	0.2006
Rwork	0.199
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g38
RMSD bond length	0.009
RMSD bond angle	1.228
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.570		1.920
High resolution limit [Å]	1.820	8.140	1.820
Rmerge	0.060	0.029	0.945
Rmeas	0.065	0.032	1.140
Total number of observations	172885
Number of reflections	25045	318	1833
<I/σ(I)>	17.81	50.85	2.39
Completeness [%]	100.0	98.1	100
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.2M calcium acetate, 0.1M Tris-HCl, 20% PEG3000