6JD8

Structure of a proline specific mutant of human cathepsin L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-21
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.220, 67.584, 103.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.561 - 1.457
R-factor	0.1934
Rwork	0.192
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cs8
RMSD bond length	0.008
RMSD bond angle	1.120
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.490
High resolution limit [Å]	1.457	3.960	1.460
Rmerge	0.084	0.062	0.386
Rmeas	0.092	0.068	0.427
Rpim	0.035	0.027	0.180
Number of reflections	49550	2713	1641
<I/σ(I)>	14.3
Completeness [%]	94.4	95.1	63.6
Redundancy	6.3	6.2	4.7
CC(1/2)		0.996	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	PEG 4000, 2-propanol