4G0D

Human collagenase 3 (MMP-13) full form with peptides from pro-domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-01-31
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.872600
Spacegroup name	P 1 21 1
Unit cell lengths	101.260, 105.900, 101.180
Unit cell angles	90.00, 102.11, 90.00

Refinement procedure

Resolution	49.503 - 2.540
R-factor	0.1724
Rwork	0.169
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fvl
RMSD bond length	0.008
RMSD bond angle	1.189
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.540	7.540	2.540
Rmerge	0.258	0.600	1.114
Number of reflections	68894
<I/σ(I)>	8.47	24.21	1.63
Completeness [%]	99.7	99.1	99.4
Redundancy	4.05	3.876	4.01

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING	7.5	277	propeptide impurity induces crystallization on cold storage Cryoprotectant: 10% PEG 10K, 5% di-ethylene glycol, 20% 1.2-propanediol, 5% glycerol, .2 M NaCl, 10% PCTP buffer 8:2 ratio, pH 7.5, SLOW COOLING, temperature 277.0K