6YA1

Zinc metalloprotease ProA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 2
Unit cell lengths	68.262, 108.213, 47.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.390 - 1.480
R-factor	0.1687
Rwork	0.168
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nqx
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18rc4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.390	47.390	1.510
High resolution limit [Å]	1.480	8.110	1.480
Rmerge	0.083	0.038	1.146
Rmeas	0.089	0.041	1.230
Rpim	0.033	0.016	0.442
Total number of observations	422798	2653	21331
Number of reflections	58912	438	2847
<I/σ(I)>	14.1	45.6	1.6
Completeness [%]	99.5	99.3	98.8
Redundancy	7.2	6.1	7.5
CC(1/2)	0.999	0.998	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.2 M (w/v) zinc acetate and 10 % (v/v) 2 propanol in 0.1 M (w/v) sodium cacodylate pH 6.5