9VF8

Structure of Meiothermus ruber Mrub_1259 LOV domain (MrLOV)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-27
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 43 21 2
Unit cell lengths	78.593, 78.593, 73.381
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.303 - 3.352
Rwork	0.242
R-free	0.27210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.303	44.303	3.767
High resolution limit [Å]	3.352	7.077	3.352
Rmerge	0.530	0.121	4.174
Rmeas	0.543	0.124	4.267
Rpim	0.117	0.028	0.869
Total number of observations	64878	8118	9731
Number of reflections	2991	426	425
<I/σ(I)>	5.13	7.67	1.34
Completeness [%]	91.1	99.8	59.4
Completeness (spherical) [%]	83.4	99.8	41.9
Completeness (ellipsoidal) [%]	91.1	99.8	59.4
Redundancy	21.69	19.06	22.9
CC(1/2)	0.987	0.989	0.847
Anomalous completeness (spherical)	82.0	99.6	41.3
Anomalous completeness	89.9	99.6	58.1
Anomalous redundancy	12.5	12.4	12.9
CC(ano)	0.075	0.059	-0.184
|DANO|/σ(DANO)	0.7	0.4	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
3.347 Å	1.000, 1.000, 1.000
3.347 Å	0.000, 0.000, 0.000
3.680 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium sulfate 0.1 M Sodium cacodylate 6.5 30 % w/v PEG 8000