4L19

Matrix metalloproteinase-13 complexed with selective inhibitor compound Q1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-11
Detector	PSI PILATUS 6M
Spacegroup name	C 1 2 1
Unit cell lengths	135.320, 36.029, 95.814
Unit cell angles	90.00, 130.23, 90.00

Refinement procedure

Resolution	47.750 - 1.660
R-factor	0.137
Rwork	0.134
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zxh
RMSD bond length	0.005
RMSD bond angle	0.939
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.750	1.750
High resolution limit [Å]	1.660	1.660
Number of reflections	41512
<I/σ(I)>	15.2	2
Completeness [%]	98.5	99
Redundancy	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5	277	0.1M Tris, 1.5M ammonium formate, 10%-14% PEG4000, 0.017M compound Q1, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K