6AP7

Crystal Structure of DAD2 in complex with 2-(2-methyl-3-nitroanilino)benzoic acid

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	2015-08-06
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	36.697, 48.315, 71.942
Unit cell angles	82.67, 86.76, 69.95

Refinement procedure

Resolution	36.270 - 1.510
R-factor	0.1661
Rwork	0.164
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dnp
RMSD bond length	0.017
RMSD bond angle	1.760
Data reduction software	Aimless (0.5.12)
Data scaling software	XDS
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.080	45.080	1.530
High resolution limit [Å]	1.510	8.260	1.510
Rmerge	0.084	0.027	0.830
Rmeas	0.098	0.032	0.966
Rpim	0.049	0.016	0.492
Number of reflections	69577	437	2691
<I/σ(I)>	12.1
Completeness [%]	95.9	99.3	74.9
Redundancy	4	3.8	3.7
CC(1/2)	0.998	0.997	0.593

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	Tris/Acetate 0.1M, MgCl2 0.2M, PEG 3350 27%