Experiment: 3BUZ

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1GIQ	1GIQ AND 1IJJ
experimental model	PDB	1IJJ	1GIQ AND 1IJJ

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	20% PEG1000, 0.1M MES(pH6.5), VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.96	58.45

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 57.014	α = 90
b = 126.344	β = 90
c = 147.127	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	100	CCD	ADSC QUANTUM 210		2006-12-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NW12A	1.0	Photon Factory	AR-NW12A

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.8	36.69	99.4			26445	26445

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.8	2.9	99.7

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-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1GIQ AND 1IJJ	2.81	36.69	26445	25053	1333	99.15	0.22747	0.2237	0.29845	RANDOM	49.656

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]
-0.81			-0.04		0.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.805
r_dihedral_angle_3_deg	22.222
r_dihedral_angle_4_deg	20.005
r_dihedral_angle_1_deg	8.013
r_scangle_it	3.993
r_scbond_it	2.48
r_angle_refined_deg	2.198
r_mcangle_it	1.836
r_mcbond_it	1.035
r_nbtor_refined	0.337

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.805
r_dihedral_angle_3_deg	22.222
r_dihedral_angle_4_deg	20.005
r_dihedral_angle_1_deg	8.013
r_scangle_it	3.993
r_scbond_it	2.48
r_angle_refined_deg	2.198
r_mcangle_it	1.836
r_mcbond_it	1.035
r_nbtor_refined	0.337
r_nbd_refined	0.277
r_symmetry_vdw_refined	0.261
r_symmetry_hbond_refined	0.242
r_xyhbond_nbd_refined	0.217
r_metal_ion_refined	0.176
r_chiral_restr	0.139
r_bond_refined_d	0.023
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6181
Nucleic Acid Atoms
Solvent Atoms	79
Heterogen Atoms	104

Software

Software
Software Name	Purpose
REFMAC	refinement
ADSC	data collection
HKL-2000	data reduction
HKL-2000	data scaling
MOLREP	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.