8GZD

CRYSTAL STRUCTURE OF A NOVEL ALPHA/BETA HYDROLASE FROM THERMOMONOSPORA CURVATA IN APO FORM

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	2021-01-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	45.571, 71.590, 143.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.190 - 1.100
R-factor	0.1826
Rwork	0.182
R-free	0.19070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jfr
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.190	26.190	1.170
High resolution limit [Å]	1.100	3.280	1.100
Rmerge	0.182	0.071	1.832
Rmeas	0.189	0.074	1.919
Number of reflections	94978	3795	14832
<I/σ(I)>	11.22	36.48	1.83
Completeness [%]	99.5	99.9	96.9
Redundancy	12.838	13.574	11.416
CC(1/2)	0.998	0.998	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	10% PEG4000, 20% glycerol, 0.02 M each amino acid, 0.1 M MES/imidazole pH 6.5