7P85

Engineered phosphotriesterase BdPTE 10-2-C3(C59V/C227V) in complex with ethyl-4-methylbenzylphosphonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.91840
Spacegroup name	P 43 21 2
Unit cell lengths	69.298, 69.298, 186.926
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.050 - 1.470
R-factor	0.1581
Rwork	0.157
R-free	0.17440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1psc
RMSD bond length	0.013
RMSD bond angle	1.812
Data reduction software	MOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.977	49.001	1.550
High resolution limit [Å]	1.467	4.640	1.470
Rmerge		0.142	0.964
Rmeas	0.201	0.145	0.985
Rpim	0.042	0.029	0.201
Total number of observations	1773620	68224	264395
Number of reflections	78996	2809	11364
<I/σ(I)>	10.2	21	3.7
Completeness [%]	100.0	99.9	100
Redundancy	22.5	24.3	23.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	ammonium sulfate, glycerol