6H53

Crystal structure of Mycobacterium tuberculosis phosphatidylinositol phosphate synthase (PgsA1) in apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99
Spacegroup name	P 21 21 21
Unit cell lengths	69.726, 72.896, 102.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.910 - 2.900
R-factor	0.2217
Rwork	0.220
R-free	0.26130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d91
RMSD bond length	0.009
RMSD bond angle	0.987
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.196	3.000
High resolution limit [Å]	2.400	2.400
Rmerge	0.098	0.478
Rmeas		0.518
Rpim	0.043	0.198
Number of reflections	12001	1166
<I/σ(I)>	12.44	3.45
Completeness [%]	99.3	99.32
Redundancy	6.6	6.8
CC(1/2)	0.993	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		278	33% PEG 400 (v/v), 0.1 M NaCl, 0.1 M MgSO4 , 0.1 M trisodium citrate dihydrate pH 6 and dCTP as an additive