4M65

In situ thermolysin crystallized on a MiTeGen micromesh with asparagine ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-04
Detector	ADSC QUANTUM 210
Wavelength(s)	1.1
Spacegroup name	P 61 2 2
Unit cell lengths	92.831, 92.831, 129.171
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.590 - 1.600
R-factor	0.1316
Rwork	0.130
R-free	0.15928
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tln
RMSD bond length	0.029
RMSD bond angle	2.559
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall
Low resolution limit [Å]	31.590
High resolution limit [Å]	1.600
Rmerge	0.048
Number of reflections	43035
<I/σ(I)>	58.4
Completeness [%]	98.1
Redundancy	28.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	In situ crystallization on micromesh	7.5	290	1.45M calcium chloride, 45% DMSO, 50mM TRIS pH 7.5, In situ crystallization on micromesh, temperature 290K
1	In situ crystallization on micromesh	7.5	290	1.45M calcium chloride, 45% DMSO, 50mM TRIS pH 7.5, In situ crystallization on micromesh, temperature 290K
1	In situ crystallization on micromesh	7.5	290	1.45M calcium chloride, 45% DMSO, 50mM TRIS pH 7.5, In situ crystallization on micromesh, temperature 290K