7V8V

Crystal structure of PsEst3 S128A mutant

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	2018-05-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 41 3 2
Unit cell lengths	143.608, 143.608, 143.608
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.830 - 2.400
R-factor	0.1995
Rwork	0.196
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7v8u
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.870	47.870	2.490
High resolution limit [Å]	2.400	8.960	2.400
Rmerge	0.082	0.018	0.790
Rmeas	0.085	0.018	0.820
Rpim	0.023	0.005	0.217
Total number of observations	279175	5270	29339
Number of reflections	20538	474	2111
<I/σ(I)>	26.9	76	3.6
Completeness [%]	100.0	98.7	99.9
Redundancy	13.6	11.1	13.9
CC(1/2)	0.999	1.000	0.904

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