Experiment: 5LYC

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	293	3.15M ammonium sulfate 100 mM sodium citrate pH 5.0

Crystal Properties
Matthews coefficient	Solvent content
3.22	61.74

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 54.57	α = 90
b = 54.57	β = 90
c = 208.01	γ = 90

Symmetry
Space Group	P 43 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 315r		2015-07-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 2	0.9786	SOLEIL	PROXIMA 2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.8	69.34	100	0.12	0.998	13.1	9.1		30379			20

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.84	99.9		1.9	0.459		8.7

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.8	52.78	28686	1595	99.97	0.1701	0.1685	0.1994	RANDOM	27.017

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]
0.16			0.16		-0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.538
r_dihedral_angle_3_deg	13.821
r_dihedral_angle_4_deg	9.54
r_dihedral_angle_1_deg	5.9
r_angle_refined_deg	1.796
r_mcangle_it	1.448
r_angle_other_deg	1.016
r_mcbond_it	0.925
r_mcbond_other	0.895
r_chiral_restr	0.114

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.538
r_dihedral_angle_3_deg	13.821
r_dihedral_angle_4_deg	9.54
r_dihedral_angle_1_deg	5.9
r_angle_refined_deg	1.796
r_mcangle_it	1.448
r_angle_other_deg	1.016
r_mcbond_it	0.925
r_mcbond_other	0.895
r_chiral_restr	0.114
r_bond_refined_d	0.014
r_gen_planes_refined	0.012
r_gen_planes_other	0.01
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1687
Nucleic Acid Atoms
Solvent Atoms	183
Heterogen Atoms	255

Software

Software
Software Name	Purpose
MOSFLM	data collection
Aimless	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
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 R01GM157729.