Experiment: 3U8V

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9	289	The reservoir contained 20% w/v polyethylene glycol 20000, 0.1 M calcium chloride, 0.1M N-[Tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid, TAPS and 1 mM sodium azide. For crystallization, 1 UL of the protein was mixed with an equal volume of the reservoir. The total volume of the reservoir was 0.5 ml., pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.14

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 35.66	α = 90
b = 56.207	β = 90
c = 83.923	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	80	CCD	ADSC QUANTUM 210		2007-10-01	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.3	1.0, 1.48525, 1.48634, 1.40127	ALS	5.0.3

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	25	98.5	0.047	10.5	4.3		13646	1	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	2	97.6		0.28	2.6	4.4

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.9	46.68	1	13646	12927	684	98.19	0.17206	0.17034	0.20533	RANDOM	28.085

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]
-1.49			-0.38		1.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.114
r_dihedral_angle_3_deg	16.405
r_dihedral_angle_4_deg	9.711
r_scangle_it	5.881
r_dihedral_angle_1_deg	3.948
r_scbond_it	3.603
r_mcangle_it	1.774
r_angle_refined_deg	1.638
r_mcbond_it	1.226
r_nbtor_refined	0.294

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.114
r_dihedral_angle_3_deg	16.405
r_dihedral_angle_4_deg	9.711
r_scangle_it	5.881
r_dihedral_angle_1_deg	3.948
r_scbond_it	3.603
r_mcangle_it	1.774
r_angle_refined_deg	1.638
r_mcbond_it	1.226
r_nbtor_refined	0.294
r_nbd_refined	0.224
r_symmetry_hbond_refined	0.204
r_symmetry_vdw_refined	0.198
r_xyhbond_nbd_refined	0.172
r_chiral_restr	0.11
r_metal_ion_refined	0.05
r_bond_refined_d	0.019
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1244
Nucleic Acid Atoms
Solvent Atoms	97
Heterogen Atoms	1

Software

Software
Software Name	Purpose
ADSC	data collection
SOLVE	phasing
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling

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 R01GM133198.