9SCY

The R90H clinical variant of human bisphosphoglycerate mutase (hBPGM)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 1
Unit cell lengths	38.537, 47.654, 145.110
Unit cell angles	87.87, 83.15, 84.70

Refinement procedure

Resolution	72.010 - 2.000
R-factor	0.1949
Rwork	0.193
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.498
Data reduction software	XDS (Jan 10, 2022 (BUILT 20220110))
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.9.02)
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	144.020	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.027	0.419
Rmeas	0.038	0.593
Rpim	0.027	0.419
Total number of observations	95766	7556
Number of reflections	58040	4680
<I/σ(I)>	6.3	1.2
Completeness [%]	84.2
Redundancy	1.6	1.6
CC(1/2)	0.999	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium acetate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 30% w/v PEG 4k