6QAR

Thermolysine under 2 kbar of argon

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.7712
Spacegroup name	P 61 2 2
Unit cell lengths	92.669, 92.669, 129.203
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.650 - 1.850
R-factor	0.16092
Rwork	0.159
R-free	0.19624
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.515
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.069	0.309
Rmeas	0.073	0.318
Rpim	0.015	0.070
Number of reflections	24407	659
<I/σ(I)>	42.1	9
Completeness [%]	85.8	38.5
Redundancy	38	37
CC(1/2)	1.000	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	PROTEIN SOLUTION (110 MG/ML, TRIS BUFFER, CALCIUM ACETATE 0.5M) MIXED WITH RESERVOIR (45 % DMSO)