4XXX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-04
Detector	PSI PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	67.336, 69.579, 119.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.797 - 1.500
R-factor	0.1949
Rwork	0.194
R-free	0.21800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4xwp
RMSD bond length	0.014
RMSD bond angle	1.518
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC (5.8.0103)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.797	44.855	1.580
High resolution limit [Å]	1.500	4.750	1.500
Rmerge		0.016	0.747
Rmeas	0.052
Rpim	0.022	0.007	0.365
Total number of observations	241572	8413	32638
Number of reflections	44932
<I/σ(I)>	18.6	71.1	2
Completeness [%]	99.7	99.9	98.3
Redundancy	5.4	5.4	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	298	0.2 M potassium dihydrogen phosphate, 20% PEG3350