2OZR

MMP13 Catalytic Domain Complexed with 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2001-11-25
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	161.836, 71.974, 138.130
Unit cell angles	90.00, 124.59, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.253
Rwork	0.248
R-free	0.34000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ow9
RMSD bond length	0.009
RMSD bond angle	1.172
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	69624
<I/σ(I)>	6.5	2
Completeness [%]	90.7	62.8
Redundancy	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Dissolved in DMSO inhibitor was mixed with protein (protein concentration: 1mg/ml) at 5:1 ratio, 0.1 M acetohydrohamic acid added. Ternary complex was concentrated (to 17 mg/ml protien concentration). 1-2 uL hagind drops were mixed with same amount of reservoit solution (2.1 M ammonium sulfate in 0.1 M Hepes buffer) , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K