6O5J

Crystal Structure of DAD2 bound to quinazolinone derivative

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	2016-02-25
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	36.630, 56.830, 68.800
Unit cell angles	95.69, 94.59, 108.74

Refinement procedure

Resolution	29.370 - 1.630
R-factor	0.1457
Rwork	0.144
R-free	0.18180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dnp
RMSD bond length	0.016
RMSD bond angle	1.947
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.300	31.300	1.660
High resolution limit [Å]	1.630	8.930	1.630
Rmerge	0.080	0.035	0.609
Rmeas	0.092	0.042	0.705
Rpim	0.047	0.022	0.354
Number of reflections	62194	373	3033
<I/σ(I)>	11.8
Completeness [%]	96.0	93.5	94.6
Redundancy	3.9	3.5	3.9
CC(1/2)	0.998	0.996	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	291	0.1M Tris/Acetate, 0.2M MgCl2, 31% PEG 3350