3P99

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3G1Q	PDB ENTRY 3G1Q

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.2	297	PEG 3350, POTASSIUM PHOSPHATE; n-TETRADECYL-BETA-D-MALTOSIDE, SODIUM CHLORIDE, delta7-14alpha-methylene-cyclopropyl-dihydrolanosterol, pH 7.2, VAPOR DIFFUSION, temperature 297K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.68

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD	BE LENSES/DIAMOND LAUE MONO	2010-03-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F		APS	21-ID-F

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	3	29.39	97.6	0.097	0.068	14.2	3.8		37941		2.6	75

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3	3.05	97.7		0.62	0.55	2.6	3.94

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	PDB ENTRY 3G1Q	3	29.39	36857	36047	1894	97.78	0.2256	0.22313	0.27144	RANDOM	84.529

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]
-0.12	0.35	0.57	1.4	1.91	0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.061
r_dihedral_angle_3_deg	14.252
r_dihedral_angle_4_deg	14.194
r_dihedral_angle_1_deg	4.031
r_scangle_it	4.012
r_scbond_it	2.489
r_mcangle_it	1.413
r_angle_refined_deg	0.894
r_mcbond_it	0.754
r_chiral_restr	0.049

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.061
r_dihedral_angle_3_deg	14.252
r_dihedral_angle_4_deg	14.194
r_dihedral_angle_1_deg	4.031
r_scangle_it	4.012
r_scbond_it	2.489
r_mcangle_it	1.413
r_angle_refined_deg	0.894
r_mcbond_it	0.754
r_chiral_restr	0.049
r_bond_refined_d	0.003
r_gen_planes_refined	0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded