4XXN

Structure of PE-PPE domains of ESX-1 secreted protein EspB, I222

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)	1.000
Spacegroup name	I 2 2 2
Unit cell lengths	73.120, 93.070, 142.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.470 - 2.140
R-factor	0.2064
Rwork	0.204
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xwp
RMSD bond length	0.010
RMSD bond angle	1.312
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]	71.470		2.260
High resolution limit [Å]	2.140	9.570	2.140
Rmerge	0.092	0.026	0.873
Rmeas	0.103	0.029	1.094
Total number of observations	145269
Number of reflections	26723	321	1974
<I/σ(I)>	13.79	41.49	2.83
Completeness [%]	97.8	89.2	98.652
Redundancy	5.4		5.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10.5	298	0.2M sodium chloride, 0.1M CAPS, PH 10.5, 1.26M ammonium sulfate