34CL

Crystal structure of human Cathepsin L in complex with 3-(4-bromophenyl)-2-methylpropanamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-17
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	57.396, 62.669, 67.944
Unit cell angles	105.52, 93.49, 116.11

Refinement procedure

Resolution	53.150 - 2.270
R-factor	0.1663
Rwork	0.163
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.551
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (2.0-5936_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.158	2.310
High resolution limit [Å]	2.270	2.270
Rmerge	0.179	0.672
Number of reflections	34350	1555
<I/σ(I)>	8.9	2.5
Completeness [%]	92.3
Redundancy	5.2
CC(1/2)	0.989	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Mature cathepsin L at a concentration of 7 mg/ml was equilibrated against 27% w/v PEG 8000, 1 mM TCEP and 0.1 M sodium acetate at pH 4.0. Crystals, which grew at 293 K to final size after approximately 3 days.