8S5F

Crystal structure of the HExxH domain of ChlBHExxH a novel alpha-ketoglutarate dependent oxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.8856
Spacegroup name	P 1 2 1
Unit cell lengths	116.417, 86.988, 198.228
Unit cell angles	90.00, 95.76, 90.00

Refinement procedure

Resolution	69.560 - 2.797
R-factor	0.2359
Rwork	0.235
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.760
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.557	69.557	3.053
High resolution limit [Å]	2.797	9.091	2.797
Rmerge	0.121	0.054	0.632
Rmeas	0.135	0.060	0.714
Rpim	0.058	0.026	0.325
Total number of observations	292693	15033	13399
Number of reflections	58850	2943	2942
<I/σ(I)>	7.73	21.61	2.09
Completeness [%]	92.7	98.5	75.9
Completeness (spherical) [%]	60.1	98.5	13.1
Completeness (ellipsoidal) [%]	92.7	98.5	75.9
Redundancy	4.97	5.11	4.55
CC(1/2)	0.995	0.994	0.768
Anomalous completeness (spherical)	58.9	99.0	12.2
Anomalous completeness	92.7	99.0	76.0
Anomalous redundancy	2.6	2.8	2.4
CC(ano)	-0.078	-0.109	-0.035
|DANO|/σ(DANO)	0.7	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.649 Å	0.789, 0.789, 0.789
4.089 Å	0.000, 0.000, 0.000
3.120 Å	-0.614, -0.614, -0.614
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	291	0.1 M sodium citrate/citric acid pH 5.5 1.0 M ammonium phosphate dibasic 0.2 M NaCl sodium citrate tribasic 0.2 M