6XFO

Orthorhombic crystal form of Striga hermonthica Dwarf14 (ShD14)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	72.230, 83.330, 86.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.460 - 1.580
R-factor	0.1771
Rwork	0.176
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dnp
RMSD bond length	0.017
RMSD bond angle	2.074
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.180	46.180	1.610
High resolution limit [Å]	1.580	8.660	1.580
Rmerge	0.074	0.031	1.039
Rmeas	0.077	0.032	1.081
Rpim	0.020	0.011	0.296
Number of reflections	72148	486	3543
<I/σ(I)>	21.8		2.3
Completeness [%]	100.0	95.1	100
Redundancy	14.2	10.6	13.2
CC(1/2)	1.000	0.999	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Tris/Acetate pH 8.5, 0.2 M MgCl2, 20% PEG 8000