7XGK

Human renin in complex with compound1

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	141.340, 141.340, 141.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.970 - 2.400
R-factor	0.2039
Rwork	0.202
R-free	0.24510
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.669
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.970	49.970	2.560
High resolution limit [Å]	2.400	7.150	2.400
Rmerge	0.315	0.112	4.633
Rmeas	0.318	0.114	4.678
Total number of observations	1964140
Number of reflections	36921	1500	6362
<I/σ(I)>	15.22	40.18	1.75
Completeness [%]	99.7	99.6	98.7
Redundancy	53.198	49.485	51.827
CC(1/2)	0.998	0.998	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	50mM Na citrate pH4.5, 18-26% PEG3350, 0.6M NaCl