Experiment: 2R0L

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5		1:1 mixture of protein complex solution at 15 mg/mL and reservoir containing 20% PEG 10000, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.49

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 38.82	α = 98.39
b = 48.23	β = 96.24
c = 97.05	γ = 100.77

Symmetry
Space Group	P 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					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.1	1.0	ALS	5.0.1

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	2.2	50	94.4	0.048	3	1.9	32514	32514		-2	34

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	2.2	2.28	74.5		0.212	3	1.7	2563

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	pdb 1YC0, pdb 1FVD	2.2	47.51	-2	32514	30979	1535	94.4	0.195	0.19537	0.19278	0.24797	RANDOM	24.28

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]
0.18	-0.01	-0.1	-0.62	-0.44	0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.927
r_dihedral_angle_4_deg	16.975
r_dihedral_angle_3_deg	13.984
r_dihedral_angle_1_deg	5.88
r_scangle_it	4.217
r_mcangle_it	3.697
r_scbond_it	2.864
r_mcbond_it	2.369
r_angle_refined_deg	1.164
r_symmetry_vdw_refined	0.222

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.927
r_dihedral_angle_4_deg	16.975
r_dihedral_angle_3_deg	13.984
r_dihedral_angle_1_deg	5.88
r_scangle_it	4.217
r_mcangle_it	3.697
r_scbond_it	2.864
r_mcbond_it	2.369
r_angle_refined_deg	1.164
r_symmetry_vdw_refined	0.222
r_nbd_refined	0.204
r_symmetry_hbond_refined	0.14
r_xyhbond_nbd_refined	0.128
r_chiral_restr	0.078
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5179
Nucleic Acid Atoms
Solvent Atoms	199
Heterogen Atoms	39

Software

Software
Software Name	Purpose
REFMAC	refinement
Blu-Ice	data collection
HKL-2000	data reduction
HKL-2000	data scaling
PHASER	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.