8ZEI

Crystal structure of human cytosolic beta-alanyl lysine dipeptidase with crystal soaked in beta-alanyl histidine

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	2023-11-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.987
Spacegroup name	I 2 2 2
Unit cell lengths	79.477, 115.308, 124.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.960 - 2.300
R-factor	0.2035
Rwork	0.203
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.502
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]	44.590	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.125	1.533
Rmeas	0.134
Rpim	0.047	0.578
Number of reflections	26439	2394
<I/σ(I)>	14.4	1.6
Completeness [%]	99.9	99.9
Redundancy	7.8	7.8
CC(1/2)	0.999	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	294.15	70 mM calcium chloride, 35 mM sodium acetate pH4.6, 7% isopropanol, 15% glycerol, 20mM Tris-Cl, 200 mM NaCl (mixed in 1:1)