6HAR

Crystal structure of Mesotrypsin in complex with APPI-M17C/I18F/F34C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	34.091, 82.781, 46.559
Unit cell angles	90.00, 93.63, 90.00

Refinement procedure

Resolution	46.466 - 1.497
R-factor	0.1703
Rwork	0.169
R-free	0.19280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c67
RMSD bond length	0.005
RMSD bond angle	0.793
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.470	1.551
High resolution limit [Å]	1.497	1.497
Rmerge	0.048
Rmeas	0.068
Rpim	0.057
Number of reflections	40015
<I/σ(I)>	7.3
Completeness [%]	96.5
Redundancy	2
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MES pH 6.8, 16% PEG 20, 000