5L8P

Thermolysin in complex with JC114 (PEG400 cryo protectant)

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	2014-08-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 61 2 2
Unit cell lengths	92.596, 92.596, 130.427
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.095 - 1.290
R-factor	0.1078
Rwork	0.106
R-free	0.13290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.009
RMSD bond angle	1.184
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.370
High resolution limit [Å]	1.290	1.290
Number of reflections	83387
<I/σ(I)>	27.6	5.48
Completeness [%]	99.7	98.5
Redundancy	12.7	12.5

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