7OD0

Mirolysin in complex with compound 9

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-18
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	77.593, 77.640, 81.995
Unit cell angles	92.46, 90.00, 119.98

Refinement procedure

Resolution	38.803 - 2.100
Rwork	0.204
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r7w
RMSD bond length	0.007
RMSD bond angle	1.455
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.950	10.000	2.140
High resolution limit [Å]	2.100	8.000	2.100
Rmerge	0.097	0.061	0.240
Rmeas	0.137	0.086	0.339
Rpim	0.097	0.061	0.240
Number of reflections	88998	601	4272
<I/σ(I)>	7.8
Completeness [%]	92.2
Redundancy	2.6	2.7	2.5
CC(1/2)	0.983	0.990	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M Zinc acetate dihydrate, 0.1 M Sodium acetate pH 4.5, 10% (v/v) PEG 3000