Experiment: 3H90

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	293	see reference, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
	80.9

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 105.657	α = 90
b = 130.704	β = 93.28
c = 115.757	γ = 90

Symmetry
Space Group	P 1 21 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	CCD				M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD				M	SINGLE WAVELENGTH
3	1	x-ray	100	CCD				M	SINGLE WAVELENGTH
4	1	x-ray	100	CCD				M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	1.0	NSLS	X25
2	SYNCHROTRON	NSLS BEAMLINE X25	1.0	NSLS	X25
3	SYNCHROTRON	NSLS BEAMLINE X25	1.0	NSLS	X25
4	SYNCHROTRON	NSLS BEAMLINE X25	1.0	NSLS	X25

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
1,2,3,4	2.9	50	92.7	0.059	18.6	3.6	70409	65270	2	2	70

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)
	2.9	3	54.3		0.424	1.4

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MIR	THROUGHOUT	2.9	20	61831	3305	93.8	0.26127	0.27677	RANDOM	69.742

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]
1.35		0.99	-4.68		3.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.774
r_dihedral_angle_3_deg	23.05
r_dihedral_angle_4_deg	16.005
r_dihedral_angle_1_deg	7.169
r_mcangle_it	2.86
r_scangle_it	2.394
r_mcbond_it	1.587
r_angle_refined_deg	1.45
r_scbond_it	1.351
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.774
r_dihedral_angle_3_deg	23.05
r_dihedral_angle_4_deg	16.005
r_dihedral_angle_1_deg	7.169
r_mcangle_it	2.86
r_scangle_it	2.394
r_mcbond_it	1.587
r_angle_refined_deg	1.45
r_scbond_it	1.351
r_nbtor_refined	0.308
r_symmetry_vdw_refined	0.295
r_nbd_refined	0.24
r_xyhbond_nbd_refined	0.156
r_metal_ion_refined	0.138
r_chiral_restr	0.107
r_bond_refined_d	0.009
r_symmetry_hbond_refined	0.007
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8712
Nucleic Acid Atoms
Solvent Atoms	265
Heterogen Atoms	24

Software

Software
Software Name	Purpose
HKL-2000	data collection
SHARP	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	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.