5ERY

Crystal Structure of APO MenD from M. tuberculosis - P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	110
Detector technology	CCD
Collection date	2012-05-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	99.405, 137.283, 164.925
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.703 - 2.250
R-factor	0.2136
Rwork	0.212
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.960
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	164.930	164.930	2.290
High resolution limit [Å]	2.250	12.320	2.250
Rmerge	0.091	0.035	1.494
Rpim	0.036	0.015	0.584
Total number of observations	798333	4591	39553
Number of reflections	107547
<I/σ(I)>	14.9	41.7	1.5
Completeness [%]	100.0	98.1	100
Redundancy	7.4	6.1	7.5
CC(1/2)	0.999	0.998	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	8% PEG 6000, 0.1 M HEPES pH 7.5, and 3% 1,6-diaminohexane