9Z38

Crystal Structure of CalO4 from Micromonospora echinospora

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	110
Detector technology	PIXEL
Collection date	2025-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.919689
Spacegroup name	I 1 2 1
Unit cell lengths	47.696, 95.635, 172.584
Unit cell angles	90.00, 95.63, 90.00

Refinement procedure

Resolution	29.240 - 1.640
Rwork	0.163
R-free	0.19280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.155
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.240	1.699
High resolution limit [Å]	1.640	1.640
Rmerge	0.048
Rmeas	0.068
Rpim	0.048
Number of reflections	94115	9328
<I/σ(I)>	7.36
Completeness [%]	99.9
Redundancy	3.5
CC(1/2)	0.997	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.12 M MES, 1.2 M magnesium sulfate heptahydrate