4GJ5

Crystal structure of renin in complex with NVP-AMQ838 (compound 5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	95
Detector technology	CCD
Collection date	2003-03-13
Detector	MAR CCD 165 mm
Wavelength(s)	0.98010
Spacegroup name	P 21 21 21
Unit cell lengths	66.586, 102.547, 137.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.920 - 2.400
R-factor	0.1728
Rwork	0.169
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v0z
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.600	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.096	0.381
Number of reflections	36892
<I/σ(I)>	9.9	4.7
Completeness [%]	98.6	99.3
Redundancy	4.5	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K