Experiment: 3ABW

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3A7K	PDB ENTRY 3a7k

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	288	A DROP CONTAINING 2MG/ML Halorhodopsin, 1M AMMONIUM SULFATE, 0.16M NACL, 0.04M Na-citrate, 0.04% NAN3,5MG/ML NONYL GLUCOSIDE WAS CONCENTRATED BY VAPOR DIFFUSIONAGAINST A RESERVE SOLUTION CONTAINING 2.9 M AMMONIUM SULFATE, 0.04M Na-citrate, PH 6, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 288K. After the crystal grew, the mother solution was exchanged with a solution containing 3M Ammonium sulfate, 200 mM Na-N3, 100 mM HEPES (pH7) and 30 % trehalose.

Crystal Properties
Matthews coefficient	Solvent content
3.2	61.52

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 152.09	�� = 90
b = 98.79	�� = 127.85
c = 100.14	�� = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RIGAKU JUPITER 210	mirrors	2009-12-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL38B1	1.0	SPring-8	BL38B1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.9	38.15	88	0.071	0.071	10.5	3.2	91795	80799			23.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.9	2	74.3		0.526	0.526	2.2	3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 3a7k	1.9	15	91821	80687	4064	87.9	0.2423	0.2626	RANDOM	32.4952

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
2.914		-9.532	-1.368		-1.546

RMS Deviations
Key	Refinement Restraint Deviation
c_scangle_it	2.434
c_scbond_it	1.816
c_mcangle_it	1.809
c_mcbond_it	1.239

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5889
Nucleic Acid Atoms
Solvent Atoms	128
Heterogen Atoms	303

Software

Software
Software Name	Purpose
MAR345dtb	data collection
CNS	refinement
MOSFLM	data reduction
SCALA	data scaling
CNS	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.