9EWK

Solvent organization in ultrahigh-resolution protein crystal structure at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	297
Detector technology	PIXEL
Collection date	2023-04-14
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.39995
Spacegroup name	P 1 21 1
Unit cell lengths	22.725, 18.767, 41.059
Unit cell angles	90.00, 90.55, 90.00

Refinement procedure

Resolution	14.470 - 0.700
Rwork	0.076
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	SHELX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.470	100.000	0.710
High resolution limit [Å]	0.700	2.390	0.700
Rmerge	0.048	0.021	2.218
Rmeas	0.050	0.021	2.297
Rpim	0.013	0.006	0.596
Number of reflections	54039	1462	1320
<I/σ(I)>	7.4
Completeness [%]	98.2	99.3	99
Redundancy	13.7	14	14.3
CC(1/2)	1.000	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	80% (v/v) ethanol:water solution