7ZJO

Phosphorylated Thalassospira sp. esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	C 1 2 1
Unit cell lengths	161.210, 115.768, 87.554
Unit cell angles	90.00, 90.06, 90.00

Refinement procedure

Resolution	64.100 - 1.950
R-factor	0.1676
Rwork	0.167
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4v2i
RMSD bond length	0.009
RMSD bond angle	0.921
Data reduction software	XDS
Data scaling software	pointless (1.11.21)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.100	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.073	0.368
Number of reflections	113113	11168
<I/σ(I)>	7.91	1.85
Completeness [%]	96.8
Redundancy	1.7
CC(1/2)	0.978	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	2.0 M Ammonium sulfate, 0.1 M Sodium HEPES 7.5, 2 % v/v PEG 400 (Structure HT C6)