7QJR

Crystal structure of cutinase 1 from Thermobifida fusca DSM44342 (703)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 32 2 1
Unit cell lengths	71.680, 71.680, 102.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.077 - 1.510
Rwork	0.154
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cg1
RMSD bond length	0.017
RMSD bond angle	2.044
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.080	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.115	3.682
Rpim	0.027	0.852
Number of reflections	48462	2368
<I/σ(I)>	14.5	0.9
Completeness [%]	100.0	100
Redundancy	19.4
CC(1/2)	0.999	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		281	20 % PEG 3350, 0.02 M sodium / potassium phosphate, 0.1 M Bis-Tris propane pH 6.5