9VMU

The crystal structure of the Phthalate Hydrolase EstJ6 in complex with monobutyl phthalate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	289
Detector technology	PIXEL
Collection date	2022-08-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	64.263, 64.263, 206.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.703 - 2.300
R-factor	0.1658
Rwork	0.163
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.099
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.350	2.210
High resolution limit [Å]	2.100	2.100
Number of reflections	25495	3780
<I/σ(I)>	20.8
Completeness [%]	96.4
Redundancy	24.2
CC(1/2)	0.999	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	50% (v/v) TacsimateTM (pH 7.0)