7MPD

Structure of SsoPTP bound to 2-chloroethylsulfonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	84
Detector technology	PIXEL
Collection date	2019-06-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 63
Unit cell lengths	83.923, 83.923, 42.352
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.590 - 1.050
R-factor	0.1255
Rwork	0.125
R-free	0.13770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i6i
RMSD bond length	0.013
RMSD bond angle	1.234
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.090
High resolution limit [Å]	1.050	2.260	1.050
Rmerge	0.079	0.071	0.663
Rmeas	0.081	0.073	0.700
Rpim	0.019	0.017	0.219
Total number of observations	1339872
Number of reflections	78794	8124	7231
<I/σ(I)>	18.1
Completeness [%]	99.1	99.8	91.4
Redundancy	17	19.1	9.4
CC(1/2)		0.997	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1M HEPES, 0.001 M zinc chloride, 20% PEG 6000