4N4E

Thermolysin in complex with UBTLN58

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 61 2 2
Unit cell lengths	92.505, 92.505, 131.488
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.814 - 1.130
R-factor	0.1217
Rwork	0.121
R-free	0.13750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.005
RMSD bond angle	1.128
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1492))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.150
High resolution limit [Å]	1.130	1.130
Number of reflections	118776
<I/σ(I)>	32.6	6.31
Completeness [%]	95.9	78.7
Redundancy	10.4	6.9

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, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291.15K