Experiment: 1N8Q

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.3	295	PEG 8000, citrate-phosphate buffer, tris HCl, sodium azide, pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.34	46.95

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 112.645	α = 90
b = 136.961	β = 95.48
c = 61.799	γ = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	295	IMAGE PLATE	RIGAKU RAXIS IV	Focusing mirrors	2002-01-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	2.1	50	0.963	0.086	12	2	54294	52285			37.7

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	2.1	2.18	86.2		0.471	1.36	2	4668

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 1IK3	2.1	50	52281	49622	2659	96.3	0.192	0.192	0.189	0.245	RANDOM	31.753

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]
1.06		0.73	0.29		-1.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.579
r_scangle_it	2.664
r_mcangle_it	2.631
r_angle_refined_deg	2.051
r_scbond_it	1.893
r_mcbond_it	1.589
r_symmetry_hbond_refined	0.258
r_xyhbond_nbd_refined	0.203
r_symmetry_vdw_refined	0.203
r_nbd_refined	0.177

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.579
r_scangle_it	2.664
r_mcangle_it	2.631
r_angle_refined_deg	2.051
r_scbond_it	1.893
r_mcbond_it	1.589
r_symmetry_hbond_refined	0.258
r_xyhbond_nbd_refined	0.203
r_symmetry_vdw_refined	0.203
r_nbd_refined	0.177
r_chiral_restr	0.136
r_bond_refined_d	0.016
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6778
Nucleic Acid Atoms
Solvent Atoms	463
Heterogen Atoms	12

Software

Software
Software Name	Purpose
SCALEPACK	data scaling
MOLREP	phasing
REFMAC	refinement
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.