5M9W

Experimental MAD phased structure of thermolysin in complex with inhibitor JC65.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 61 2 2
Unit cell lengths	92.516, 92.516, 130.503
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.600 - 1.210
R-factor	0.1079
Rwork	0.107
R-free	0.12720
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.171
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELXDE
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.280
High resolution limit [Å]	1.210	1.210
Rmerge		0.488
Number of reflections	100158
<I/σ(I)>	24.68	4.88
Completeness [%]	99.9	99.5
Redundancy	12.93	12.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	50 MM TRIS/HCL, 1.9 M CSCL, 50% DMSO DOUBLE CRYSTAL MONOCHROMATOR