10CX

Crystal structure of Pyrobaculum calidifontis Rpp30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-10
Detector	RAYONIX MX-300
Wavelength(s)	0.77484
Spacegroup name	P 1 21 1
Unit cell lengths	36.228, 53.898, 42.213
Unit cell angles	90.00, 105.69, 90.00

Refinement procedure

Resolution	34.880 - 0.900
R-factor	0.1362
Rwork	0.135
R-free	0.15720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.231
Data reduction software	XDS (VERSION Mar 15, 2019 BUILT=20190315)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.640	0.953
High resolution limit [Å]	0.897	0.897
Rmerge	0.059	1.036
Rmeas	0.065	1.151
Number of reflections	97752	4890
<I/σ(I)>	13.8	1.6
Completeness [%]	83.8	25.3
Redundancy	5.3	1.6
CC(1/2)	0.998	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	303	The best diffracting crystals were grown by vapor diffusion equilibrated with 100 mM Tris-bicine, pH 8.5, 10% (w/v) PEG 20,000, 20% (v/v) PEG MME 550, 30 mM sodium nitrate, 30 mM disodium hydrogen phosphate, 30 mM ammonium sulfate. Crystals were sufficiently cryo-protected by the crystallization solution containing 20% (v/v) PEG MME 550 without further supplementation prior to flash freezing with liquid nitrogen.