8ZEL

Crystal structure of human cytosolic beta-alanyl lysine dipeptidase Tyr314Phe mutant with a crystal soaked in beta-alanyl ornithine

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	2023-10-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.987
Spacegroup name	I 2 2 2
Unit cell lengths	78.777, 112.894, 123.255
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.430 - 2.300
R-factor	0.196
Rwork	0.194
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.537
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]	45.030	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.102	1.800
Rmeas	0.107
Rpim	0.032	0.589
Number of reflections	25710	2480
<I/σ(I)>	17.2	1.4
Completeness [%]	100.0	100
Redundancy	11	11.1
CC(1/2)	0.999	0.581

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, 20mM Tris-Cl, 200 mM NaCl (mixed in 1:1)