7V8X

Crystal structure of PsEst3 complexed with Phenylmethylsulfonyl fluoride (PMSF)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-15
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97933
Spacegroup name	P 41 3 2
Unit cell lengths	144.773, 144.773, 144.773
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.110 - 2.340
R-factor	0.2277
Rwork	0.225
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7v8u
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.340	6.350	2.340
Rmerge	0.075	0.045	0.524
Rmeas	0.076	0.046	0.543
Rpim	0.013	0.008	0.137
Total number of observations	681426
Number of reflections	22425	1254	1095
<I/σ(I)>	13.4
Completeness [%]	99.8	97.5	99.8
Redundancy	30.4	33.9	14
CC(1/2)		0.999	0.369

Crystallization Conditions

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