7E16

crystal structure of GDSL esterase from Geobacillus thermodenitrificans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	80
Detector technology	CCD
Collection date	2020-01-02
Detector	MAR CCD 130 mm
Wavelength(s)	0.97
Spacegroup name	P 43 21 2
Unit cell lengths	106.424, 106.424, 128.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.500 - 2.620
R-factor	0.2464
Rwork	0.245
R-free	0.27830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u8u
RMSD bond length	0.009
RMSD bond angle	1.348
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rmeas	0.118
Rpim	0.024	0.227
Number of reflections	22907	1126
<I/σ(I)>	1.9	1.5
Completeness [%]	99.2
Redundancy	20
CC(1/2)	0.968	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350