5ITC

2.2-Angstrom in meso crystal structure of Haloquadratum Walsbyi Bacteriorhodopsin (HwBR) from Styrene Maleic Acid (SMA) Polymer Nanodiscs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	106.715, 61.586, 119.089
Unit cell angles	90.00, 116.16, 90.00

Refinement procedure

Resolution	33.426 - 1.999
R-factor	0.2016
Rwork	0.200
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qi1
RMSD bond length	0.015
RMSD bond angle	1.740
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.426	33.430	2.050
High resolution limit [Å]	1.999	8.930	1.999
Rmerge	0.197	0.157	0.693
Number of reflections	47014
<I/σ(I)>	3.8
Completeness [%]	99.5	98.3	94.5
Redundancy	3.3	3.3	3.2
CC(1/2)	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	8.8	293	1.6 M NH4PO4, 0.1 M NaCl, 0.2 M NaSCN, 0.016% amino acid mix (L-His, L-Leu, L-Ile, L-Trp, L-Tyr, and L-Phe in 0.2 M HEPES Na pH 6.8)