1VKU

Crystal structure of Acyl carrier protein (TM0175) from Thermotoga maritima at 2.00 A resolution

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	7.7	277	0.2M MgAcetate, 20% PEG-3350, pH 7.7, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.14

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 45.42	α = 90
b = 45.42	β = 90
c = 74.34	γ = 120

Symmetry
Space Group	P 32 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	ADSC QUANTUM 315		2004-05-02	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.898407, 0.979608, 0.979462	SSRL	BL9-2

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	2	27.02	96.8	0.086	10.8	5.1		6172			33.51

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	2	2.11	83.9		0.416	2.6	3	756

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	MAD	THROUGHOUT	2	27.02	5871	278	96.58	0.19954	0.19696	0.25276	RANDOM	32.457

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]
1.54	0.77		1.54		-2.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.814
r_dihedral_angle_3_deg	16.569
r_dihedral_angle_4_deg	10.859
r_scangle_it	8.631
r_scbond_it	5.825
r_dihedral_angle_1_deg	5.297
r_mcangle_it	3.03
r_mcbond_it	1.929
r_angle_refined_deg	1.373
r_nbd_refined	0.206

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.814
r_dihedral_angle_3_deg	16.569
r_dihedral_angle_4_deg	10.859
r_scangle_it	8.631
r_scbond_it	5.825
r_dihedral_angle_1_deg	5.297
r_mcangle_it	3.03
r_mcbond_it	1.929
r_angle_refined_deg	1.373
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.18
r_xyhbond_nbd_refined	0.15
r_symmetry_hbond_refined	0.118
r_chiral_restr	0.092
r_bond_refined_d	0.014
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	683
Nucleic Acid Atoms
Solvent Atoms	45
Heterogen Atoms

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
autoSHARP	phasing
SOLOMON	phasing
REFMAC	refinement
CCP4	data scaling

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.