7BWP

Crystal complex of endo-deglycosylated PcHNL5 with (R)-mandelonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	49.544, 91.095, 130.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.305 - 1.802
R-factor	0.1617
Rwork	0.160
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jby
RMSD bond length	0.006
RMSD bond angle	0.863
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmeas	0.057
Number of reflections	55236	2751
<I/σ(I)>	34.3	16.6
Completeness [%]	99.8
Redundancy	12.6
CC(1/2)	0.996	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.25	289	tris-bicine, 100 mM, pH 8.25; CaCl2, 60 mM; MgCl2, 60 mM; PEG 500MME, 24%, v/v; PEG 20000, 12%, w/v