6A8N

The crystal structure of muPAin-1-IG-2 in complex with muPA-SPD at pH8.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	112.028, 112.028, 102.214
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.184 - 2.489
R-factor	0.2062
Rwork	0.204
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a8g
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.189	0.128	0.441
Rmeas	0.195	0.133	0.453
Rpim	0.046	0.034	0.100
Total number of observations	490887
Number of reflections	26314	1434	1272
<I/σ(I)>	5.3
Completeness [%]	100.0	99.9	100
Redundancy	18.7	15.6	20
CC(1/2)		0.994	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298.15	80 mM Tris-HCl pH 8.5, 1.6 M NaH2PO4, 20% Glycerol