8JFS

Phosphate bound acylphosphatase from Deinococcus radiodurans at 1 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2022-06-21
Detector	RAYONIX MX-225
Wavelength(s)	0.97777
Spacegroup name	P 1 21 1
Unit cell lengths	33.003, 28.472, 83.604
Unit cell angles	90.00, 90.43, 90.00

Refinement procedure

Resolution	33.000 - 1.000
R-factor	0.1929
Rwork	0.193
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.134
Data reduction software	XDS (1.12.13)
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.000	1.020
High resolution limit [Å]	1.000	1.000
Rmerge	0.039	0.524
Rmeas	0.046	0.637
Rpim	0.017	0.354
Number of reflections	82616	3883
<I/σ(I)>	19.8	2.8
Completeness [%]	97.7	93.3
Redundancy	6.7	6
CC(1/2)	0.999	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.2	293	0.1M Phosphate-citrate pH 4.2, 40% ethanol, 5% PEG 1000