7V8U

Crystal structure of PsEst3 wild-type

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97960
Spacegroup name	P 41 3 2
Unit cell lengths	145.134, 145.134, 145.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.380 - 2.250
R-factor	0.1812
Rwork	0.179
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zj4
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	BALBES
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.380	48.380	2.320
High resolution limit [Å]	2.250	8.990	2.250
Rmerge	0.082	0.058	0.232
Rmeas	0.083	0.060	0.241
Rpim	0.014	0.012	0.066
Total number of observations	785631	10991	30014
Number of reflections	25533	476	2300
<I/σ(I)>	36.6	45.6	11.5
Completeness [%]	99.9	96.6	99.9
Redundancy	30.8	23.1	13
CC(1/2)	0.999	0.997	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.1 M bis-tris pH 6.5, 2.0 M ammonium sulfate