1WUB

Crystal structure of the polyisoprenoid-binding protein, TT1927b, from Thermus thermophilus HB8

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293	1.6M Ammonium Sulfate, 5% Dioxane, 0.1M MES, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K

Crystal Properties
Matthews coefficient	Solvent content
2.21	45

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 32.561	α = 90
b = 96.948	β = 90
c = 109.14	γ = 90

Symmetry
Space Group	C 2 2 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	MARRESEARCH		2002-02-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44B2	0.900	SPring-8	BL44B2

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	1.65	20	97.4	0.034	43.8	5.2		21643

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)
	1.65	1.71	86.4		0.23	4.1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	1.65	19.92	19738	1009	100	0.22078	0.21867	0.26272	RANDOM	23.994

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]
0.18			0.24		-0.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.498
r_scangle_it	5.174
r_scbond_it	3.104
r_mcangle_it	2.099
r_angle_refined_deg	1.83
r_mcbond_it	1.126
r_symmetry_vdw_refined	0.292
r_nbd_refined	0.228
r_xyhbond_nbd_refined	0.155
r_symmetry_hbond_refined	0.143

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.498
r_scangle_it	5.174
r_scbond_it	3.104
r_mcangle_it	2.099
r_angle_refined_deg	1.83
r_mcbond_it	1.126
r_symmetry_vdw_refined	0.292
r_nbd_refined	0.228
r_xyhbond_nbd_refined	0.155
r_symmetry_hbond_refined	0.143
r_chiral_restr	0.136
r_bond_refined_d	0.014
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1358
Nucleic Acid Atoms
Solvent Atoms	102
Heterogen Atoms	49

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
MOLREP	phasing

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.