8W68

Crystal structure of Q9PR55 at pH 6.0 (use NMR model)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	110
Detector technology	CCD
Collection date	2022-12-16
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	74.433, 54.144, 77.184
Unit cell angles	90.00, 92.07, 90.00

Refinement procedure

Resolution	28.640 - 2.300
R-factor	0.2216
Rwork	0.220
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.871
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.100	0.859
Rmeas	0.107	0.936
Rpim	0.039	0.365
Number of reflections	27311	2517
<I/σ(I)>	30	2
Completeness [%]	98.6	92.2
Redundancy	7.1	5.6
CC(1/2)		0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	1.0M Na/K tartrate, 0.1M MES, pH 6.0