4QRY

the ground state and the N intermediate of pharaonis halorhodopsin in complex with bromide ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	153.360, 98.300, 100.530
Unit cell angles	90.00, 128.13, 90.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.214
Rwork	0.214
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qbk
RMSD bond length	0.007
RMSD bond angle	1.220
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.130	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.100	0.500
Number of reflections	58957
<I/σ(I)>	9.2	2.7
Completeness [%]	99.0	98.5
Redundancy	3.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	278	The C2 crystal of halorhodopsin grew when a solution containing 3 mg/ml halorhodopsin, 0.4 % nonylglucoside, 1 M ammonium sulfate, 0.16 M sodium chloride, 0.04 M sodium citrate at pH 6 and 0.04 % sodium azide was concentrated by the vapor diffusion using a reservoir solution containing 2.8 M ammonium sulfate and 0.12 M sodium citrate at pH 6. For investigation of light-induced structural changes, the C2 crystal was soaked in a solution containing 0.1 M sodium bromide, 1.5 M trisodium citrate at pH 7 and 30 % trehalose. This crystal was illuminated at 240 K with orange light and cooled to 100 K at a rate of 2.3 K/sec in the dark., VAPOR DIFFUSION, SITTING DROP, temperature 278K