8XZC

Crystal structure of human cytosolic beta-alanyl lysine dipeptidase (PM20D2) Tyr314Phe mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2023-12-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.987
Spacegroup name	I 2 2 2
Unit cell lengths	79.935, 115.526, 124.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.820 - 2.350
R-factor	0.1979
Rwork	0.196
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.529
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.190	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.098	1.382
Rmeas	0.105
Rpim	0.037
Number of reflections	24352	2341
<I/σ(I)>	14.8	1.6
Completeness [%]	99.9	100
Redundancy	8.1	8.3
CC(1/2)	0.999	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	294	70 mM calcium chloride, 35 mM sodium acetate pH4.6, 7% isopropanol, 15% glycerol, 20 mM Tris-Cl, and 200 mM NaCl (mixed in 1:1)