Experiment: 3NA4

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	PEG 4000, Sodium Acetate, Glycerol, Ammonium Acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.33

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 29.07	α = 90
b = 50.73	β = 90
c = 71.18	γ = 90

Symmetry
Space Group	P 21 21 2

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	ADSC QUANTUM 4	Toroidal mirror	2009-12-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.933	ESRF	ID14-2

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	1.9	26.91	99.2	0.106	8.4	4.2	8772	8702			19

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	1.9	2	99		0.569	2.4	4.2	1246

Refinement

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2Z9T	1.9	25.22	8702	7817	867	98.68	0.21702	0.21702	0.21136	0.26865	RANDOM	27.027

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]
-0.06			0.2		-0.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.942
r_dihedral_angle_3_deg	14.785
r_dihedral_angle_4_deg	10.89
r_dihedral_angle_1_deg	7.8
r_scangle_it	2.822
r_mcangle_it	2.582
r_scbond_it	1.97
r_mcbond_it	1.765
r_angle_refined_deg	1.533
r_angle_other_deg	0.643

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.942
r_dihedral_angle_3_deg	14.785
r_dihedral_angle_4_deg	10.89
r_dihedral_angle_1_deg	7.8
r_scangle_it	2.822
r_mcangle_it	2.582
r_scbond_it	1.97
r_mcbond_it	1.765
r_angle_refined_deg	1.533
r_angle_other_deg	0.643
r_mcbond_other	0.637
r_chiral_restr	0.095
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d
r_gen_planes_other

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	820
Nucleic Acid Atoms
Solvent Atoms	50
Heterogen Atoms	16

Software

Software
Software Name	Purpose
MX	data collection
MOLREP	phasing
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling

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.