7V8W

Crystal structure of PsEst3 S128A variant complexed with malonate

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	2020-10-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97942
Spacegroup name	P 41 3 2
Unit cell lengths	144.243, 144.243, 144.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.610 - 1.800
R-factor	0.1892
Rwork	0.188
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7v8v
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	1.000	0.028	0.533
Total number of observations	1611395
Number of reflections	48026	4528	4517
<I/σ(I)>	5.3
Completeness [%]	100.0	99.9	100
Redundancy	17.9	25	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	1.1M malonic acid, 0.15M ammonium citrate tribasic, 0.072M succinic acid, 0.18M DL-Malic acid, 0.24M Sodium acetate, 0.3M sodium formate, 0.096M ammonium tartrate dibasic, pH 7.0