Experiment: 4IB4

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3PBL	PDB Entry 3PBL

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	Lipid Cubic Phase (LCP)	8	293	100 mM Tris/HCl pH 8.0, 100 mM magnesium sulfate and 30% (v/v) PEG400, Lipid Cubic Phase (LCP) , temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.2	61.61

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 60.571	�� = 90
b = 119.75	�� = 90
c = 170.607	�� = 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	MARMOSAIC 300 mm CCD	mirrors	2012-08-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.0330	APS	23-ID-D

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.7	50	90.5	0.15	8.7	3.2		16041			72.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.7	2.8	92.2		0.91	1.7	3.1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB Entry 3PBL	2.7	24.84	15818	823	90.69	0.2265	0.2244	0.2663	RANDOM	80.04

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]
-2.0121			-1.2375		3.2497

RMS Deviations
Key	Refinement Restraint Deviation
f_other_torsion	3.09
f_omega_torsion	1.91
f_angle_deg	0.99
f_bond_d	0.009
f_dihedral_angle_d
f_incorr_chiral_ct
f_pseud_angle
f_trig_c_planes
f_gen_planes
f_it

RMS Deviations
Key	Refinement Restraint Deviation
f_other_torsion	3.09
f_omega_torsion	1.91
f_angle_deg	0.99
f_bond_d	0.009
f_dihedral_angle_d
f_incorr_chiral_ct
f_pseud_angle
f_trig_c_planes
f_gen_planes
f_it
f_nbd
f_improper_torsion
f_chiral_improper_torsion
f_sum_occupancies
f_utility_distance
f_utility_angle
f_utility_torsion
f_ideal_dist_contact

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2849
Nucleic Acid Atoms
Solvent Atoms	9
Heterogen Atoms	205

Software

Software
Software Name	Purpose
Blu-Ice	data collection
PHASER	phasing
PHENIX	refinement
BUSTER	refinement
HKL-3000	data reduction
HKL-3000	data scaling

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.