5UWL

Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-17a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 64 2 2
Unit cell lengths	129.962, 129.962, 142.076
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.070 - 2.550
R-factor	0.2023
Rwork	0.199
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l19
RMSD bond length	0.010
RMSD bond angle	1.158
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.070	2.690
High resolution limit [Å]	2.550	2.550
Rpim	0.047	0.369
Number of reflections	23277	3333
<I/σ(I)>	12.1	2.1
Completeness [%]	99.0	99.1
Redundancy	7.3	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.2 M sodium chloride, 0.1 M Tris pH 7, 1.0 M sodium citrate