4ECP

X-ray crystal structure of Inorganic Pyrophosphate PPA from Mycobacterium leprae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-23
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	H 3
Unit cell lengths	121.180, 121.180, 66.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.980 - 1.800
R-factor	0.1802
Rwork	0.178
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wcf
RMSD bond length	0.011
RMSD bond angle	1.396
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.033	0.019	0.436
Number of reflections	33514	371	2498
<I/σ(I)>	22.22	67.23	2.25
Completeness [%]	99.6	99.2	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.5	290	40% MPD, 100 mM CAPS pH 10.50, 35.04 mg/ml MyleA.01382.a.A1 PW34776, VAPOR DIFFUSION, SITTING DROP, temperature 290K