6AP6

Crystal Structure of DAD2 in complex with tolfenamic 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	2015-02-24
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	36.860, 55.830, 69.230
Unit cell angles	95.76, 95.13, 108.46

Refinement procedure

Resolution	30.420 - 1.650
R-factor	0.1697
Rwork	0.168
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dnp
RMSD bond length	0.011
RMSD bond angle	1.451
Data scaling software	Aimless (0.5.4)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.670	34.670	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.086	0.028	0.868
Rmeas	0.100	0.033	1.010
Rpim	0.051	0.017	0.515
Number of reflections	56704	316	2761
<I/σ(I)>	10.9
Completeness [%]	91.2	83.4	89.8
Redundancy	3.9	3.7	3.8
CC(1/2)	0.998	0.998	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	Tris/Acetate 0.1M, MgCl2 0.2M, PEG 8000 24%