Experiment: 5T55

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	PROTEIN CONCENTRATION 5-8 MG/ML IN 0.05 M HEPES BUFFER (pH 7.5) AND 0.15 M NACL, PRECIPITANT: 28% (W/W) PEG6000, 0.5 M LITHIUM CHLORIDE, , 0.1 M TRIS (pH 8.5), DROPLETS RATIO: 1:1

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.84

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 44.681	α = 90
b = 88.233	β = 90
c = 110.782	γ = 90

Symmetry
Space Group	P 21 21 21

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	RAYONIX MX300-HS		2016-02-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0000	APS	22-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	1.43	50	96.5	0.068	0.07	0.019	8.2	12.9		79081

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.43	1.45	56.3		0.471	0.52	0.213	0.862		4.7	2287

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		THROUGHOUT	1.43	39.861	71808	3713	93.27	0.1067	0.1047	0.1466	RANDOM	17.14

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]
0.12			-1.12		1

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	58.626
r_dihedral_angle_2_deg	34.815
r_dihedral_angle_4_deg	18.1
r_sphericity_bonded	13.901
r_dihedral_angle_3_deg	12.452
r_dihedral_angle_1_deg	7.305
r_rigid_bond_restr	5.334
r_angle_other_deg	2.577
r_mcangle_it	2.178
r_mcbond_it	2.059

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	58.626
r_dihedral_angle_2_deg	34.815
r_dihedral_angle_4_deg	18.1
r_sphericity_bonded	13.901
r_dihedral_angle_3_deg	12.452
r_dihedral_angle_1_deg	7.305
r_rigid_bond_restr	5.334
r_angle_other_deg	2.577
r_mcangle_it	2.178
r_mcbond_it	2.059
r_angle_refined_deg	1.986
r_mcbond_other	1.737
r_chiral_restr	0.142
r_bond_refined_d	0.02
r_gen_planes_refined	0.011
r_bond_other_d	0.003
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3622
Nucleic Acid Atoms
Solvent Atoms	406
Heterogen Atoms	126

Software

Software
Software Name	Purpose
HKL-3000	data collection
HKL-3000	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-3000	data reduction
PHASER	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.