1OQB | pdb_00001oqb

The Crystal Structure of the one-iron form of the di-iron center in Stearoyl Acyl Carrier Protein Desaturase from Ricinus Communis (Castor Bean).

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4	293	8-12% Peg8000, 50mM Potassium Dihydrogen Phosphate and 20% Glycerol as cryoprotectant, pH 4, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 81.908	α = 90
b = 145.791	β = 90
c = 192.424	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	110	IMAGE PLATE	MARRESEARCH		2000-09-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711	0.8423	MAX II	I711

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	2.8	20	79.3	0.058	12.1		57328	45472	-3	-3

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)
	2.8	2.85	32		0.252

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work (Depositor)	R-Free (Depositor)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.8	20	57328	44537	935	79.32	0.22477	0.22477	0.22428	0.24803	RANDOM	27.124

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]
-3.53			-1.92		5.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.356
r_scangle_it	1.943
r_angle_refined_deg	1.239
r_scbond_it	1.152
r_mcangle_it	0.546
r_symmetry_vdw_refined	0.421
r_mcbond_it	0.26
r_nbd_refined	0.231
r_symmetry_hbond_refined	0.231
r_xyhbond_nbd_refined	0.147

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.356
r_scangle_it	1.943
r_angle_refined_deg	1.239
r_scbond_it	1.152
r_mcangle_it	0.546
r_symmetry_vdw_refined	0.421
r_mcbond_it	0.26
r_nbd_refined	0.231
r_symmetry_hbond_refined	0.231
r_xyhbond_nbd_refined	0.147
r_chiral_restr	0.081
r_bond_refined_d	0.013
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	16836
Nucleic Acid Atoms
Solvent Atoms	5
Heterogen Atoms	6

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling
AMoRE	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.