Experiment: 3C4E

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	NA ACETATE, IMIDAZOLE, PH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.6	65.85

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 197.455	α = 90
b = 197.455	β = 90
c = 80.679	γ = 120

Symmetry
Space Group	P 65

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	ADSC QUANTUM 210		2002-07-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.1	ALS	8.3.1

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	1.98	50	99.2	0.06	8.2	4.2		123671

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)
	1.98	2.04	99.2		0.578	1.3	4.3	9457

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	1.98	182.57	117454	6218	99.14	0.21553	0.21395	0.24549	RANDOM	19.651

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]
0.9	0.45		0.9		-1.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.393
r_scangle_it	2.881
r_scbond_it	1.754
r_mcangle_it	1.157
r_angle_refined_deg	1.153
r_mcbond_it	0.613
r_nbd_refined	0.195
r_symmetry_hbond_refined	0.168
r_symmetry_vdw_refined	0.159
r_xyhbond_nbd_refined	0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.393
r_scangle_it	2.881
r_scbond_it	1.754
r_mcangle_it	1.157
r_angle_refined_deg	1.153
r_mcbond_it	0.613
r_nbd_refined	0.195
r_symmetry_hbond_refined	0.168
r_symmetry_vdw_refined	0.159
r_xyhbond_nbd_refined	0.15
r_chiral_restr	0.081
r_bond_refined_d	0.011
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8893
Nucleic Acid Atoms
Solvent Atoms	666
Heterogen Atoms	84

Software

Software
Software Name	Purpose
REFMAC	refinement
Blu-Ice	data collection
MOSFLM	data reduction
SCALA	data scaling
CCP4	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.