4ZZ4

Neutron crystal structure of ribonuclease A determined by the real space D/H contrast method

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	JRR-3M BEAMLINE 1G-A
Synchrotron site	JRR-3M
Beamline	1G-A
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2009-03-04
Detector	MACSCIENCE
Wavelength(s)	2.9
Spacegroup name	P 1 21 1
Unit cell lengths	30.340, 38.369, 53.188
Unit cell angles	90.00, 105.75, 90.00

Refinement procedure

Resolution	51.190 - 1.798
R-factor	0.1991
Rwork	0.197
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kf5
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.860
High resolution limit [Å]	1.798	3.881	1.798
Rmerge	0.114	0.056	0.344
Total number of observations	14629
Number of reflections	7960
<I/σ(I)>	7.3
Completeness [%]	72.1	96.5	51.3
Redundancy	1.8	2.3	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		293	a H2O-solvent crystal was sealed in a capillary with D2O-buffer containing 20 mg/mL ribonuclease A, 0.05 M sodium acetate, and 50% 2-d8-propanol (pD 5.8) to exchange hydrogen atoms in the crystal with deuterium atoms.