Experiment: 3CW1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.6	277	38-40% MPD, 0.3M KCl, 0.1M MES.KOH, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.41	63.92

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 126.471	α = 95.42
b = 127.075	β = 105.92
c = 152.024	γ = 101.8

Symmetry
Space Group	P 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	MARMOSAIC 225 mm CCD	MIRRORS	2007-03-09	M	MAD
2	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD	MIRRORS	2006-04-25	M	SINGLE WAVELENGTH
3	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD	MIRRORS	2006-04-25	M	SINGLE WAVELENGTH
4	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD	MIRRORS	2007-09-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.2557,1.2511	SLS	X06SA
2	SYNCHROTRON	SLS BEAMLINE X06SA	0.9797	SLS	X06SA
3	SYNCHROTRON	SLS BEAMLINE X06SA	1.2827	SLS	X06SA
4	SYNCHROTRON	SLS BEAMLINE X10SA	0.9999	SLS	X10SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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
1,2,3,4	5.493	123.091	99.1	0.082	12.9	7.9	28397	28397

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2,3,4	5.493	5.78	98.3		0.691	1.1	7.8	4031

Refinement

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		5.493	123.091	28397	28397					231.62

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]

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2809
Nucleic Acid Atoms	552
Solvent Atoms
Heterogen Atoms	4

Software

Software
Software Name	Purpose
SCALA	data scaling
PDB_EXTRACT	data extraction
MOSFLM	data reduction
SHARP	phasing
O	model building

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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 R01GM133198.