9YJL

Joint X-ray/neutron structure of wild-type Bacillus halodurans RNase H1 in the apo-form

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site	ORNL Spallation Neutron Source
Beamline	MANDI
Temperature [K]	293
Detector technology	POSITION SENSITIVE DETECTOR
Collection date	2023-07-05
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4.16
Spacegroup name	P 31 2 1
Unit cell lengths	67.201, 67.201, 60.814
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.700 - 2.480
Rwork	0.279
R-free	0.31100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	Mantid
Data scaling software	LAUENORM
Phasing software	PHASER
Refinement software	nCNS (1.0.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.700	2.570	1.970
High resolution limit [Å]	2.480	2.480	1.900
Rmerge	0.201	0.233	0.663
Rpim	0.096	0.131	0.297
Number of reflections	5519	465	1250
<I/σ(I)>	7.6	2.8	1.6
Completeness [%]	95.5	80.6	96.7
Redundancy	4.6	3.6	5.5
CC(1/2)	0.950	0.295	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1 M NaOAc pH 5.0, 0.2 M (NH4)2SO4, and 20% PEG 3350
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1 M NaOAc pH 5.0, 0.2 M (NH4)2SO4, and 20% PEG 3350