5TH6

Structure determination of a potent, selective antibody inhibitor of human MMP9 (apo MMP9)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	76.546, 69.233, 84.093
Unit cell angles	90.00, 101.77, 90.00

Refinement procedure

Resolution	46.218 - 1.700
R-factor	0.2081
Rwork	0.207
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l6j
RMSD bond length	0.007
RMSD bond angle	0.836
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.700	4.100	1.700
Rmerge	0.069	0.041	0.306
Rmeas	0.080	0.048	0.358
Rpim	0.041	0.025	0.185
Total number of observations	350236
Number of reflections	93918
<I/σ(I)>	11
Completeness [%]	99.4	99.8	98.6
Redundancy	3.7	3.7	3.7
CC(1/2)		0.997	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	12% (v/v) PEG 8000 0.3 M lithium sulfate 0.1 M sodium acetate, pH 5.0