7XGO

Human renin in complex with compound2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	93
Detector technology	PIXEL
Collection date	2020-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 3
Unit cell lengths	141.270, 141.270, 141.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.090 - 2.100
R-factor	0.1951
Rwork	0.193
R-free	0.22990
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.783
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.090	47.090	2.220
High resolution limit [Å]	2.100	6.240	2.100
Rmerge	0.183	0.076	1.959
Rmeas	0.187	0.078	1.998
Total number of observations	1464729
Number of reflections	54861	2218	8294
<I/σ(I)>	14.29	41.74	2.03
Completeness [%]	99.9	99.7	99.2
Redundancy	26.699	25.568	26.04
CC(1/2)	0.998	0.998	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	50mM Na citrate pH4.2, 18-26% PEG3350, 0.6M NaCl