4GZR

Crystal structure of the Mycobacterium tuberculosis H37Rv EsxOP (Rv2346c-Rv2347c) complex in space group C2221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.282
Spacegroup name	C 2 2 21
Unit cell lengths	76.100, 112.070, 95.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.050 - 2.553
R-factor	0.202
Rwork	0.199
R-free	0.23270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ogi
RMSD bond length	0.014
RMSD bond angle	1.225
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.4.0)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.531	52.531	2.620
High resolution limit [Å]	2.550	11.420	2.550
Rmerge	0.065	0.042	0.675
Number of reflections	13340	167	946
<I/σ(I)>	14.9	30.99	2.72
Completeness [%]	98.1	91.8	95.3
Redundancy	5.56

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	291	Reservoir: 11% PEG3350, 40 mM Citric Acid pH 3.5. Protein concentration: 7.8 mg/mL. Protein Buffer: 20 mM HEPES, pH 7.8, 150 mM NaCl, 2 mM ZnSO4, 38 mM B-ME., VAPOR DIFFUSION, HANGING DROP, temperature 291K