5NJI

Structure of the dehydratase domain of PpsC from Mycobacterium tuberculosis in complex with C12:1-CoA

Replaces:  5CF7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-24
Detector	PSI PILATUS 6M
Wavelength(s)	0.979220
Spacegroup name	C 1 2 1
Unit cell lengths	117.377, 70.810, 42.571
Unit cell angles	90.00, 104.87, 90.00

Refinement procedure

Resolution	36.325 - 1.600
R-factor	0.1713
Rwork	0.170
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iok
RMSD bond length	0.023
RMSD bond angle	2.070
Data reduction software	XDS
Phasing software	PHENIX (1.11.1-2575)
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.145	1.590
High resolution limit [Å]	1.500	1.500
Rmerge	0.047	0.800
Number of reflections	53493
<I/σ(I)>	15.9	1.6
Completeness [%]	98.6	97.2
Redundancy	4.6	4.5
CC(1/2)		0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	285	Na/K PO4 1.8 M