4DNP

Crystal Structure of DAD2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-11
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.979417
Spacegroup name	I 2 3
Unit cell lengths	129.260, 129.260, 129.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.876 - 2.150
R-factor	0.1692
Rwork	0.167
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.491
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.876	40.876	2.270
High resolution limit [Å]	2.150	6.800	2.150
Rmerge	0.126	0.056	0.458
Total number of observations		14121	62828
Number of reflections	19684
<I/σ(I)>	20.1	40.4	7.7
Completeness [%]	100.0	99.6	100
Redundancy	21.7	21	22.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.1	291	(NH4)2HPO4 0.6M, pH 7.1, vapor diffusion, temperature 291K