9VAH

Crystal structure of MrqO5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	49.119, 69.692, 68.489
Unit cell angles	90.00, 106.39, 90.00

Refinement procedure

Resolution	31.430 - 1.900
R-factor	0.2147
Rwork	0.212
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.750	65.570	1.970
High resolution limit [Å]	1.900	4.100	1.900
Rmerge	0.050	0.038	0.223
Number of reflections	32472	3531	2225
<I/σ(I)>	8.1
Completeness [%]	93.0
Redundancy	1.9
CC(1/2)	0.994	0.992	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	pH 8.5, 2.5 M ammonium sulfate