Experiment: 2O1W

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	6	291	0.1M morpholinoethanesulfonic acid (MES), pH 6.0, 40% v/v PEG400, 100mM MgCl2, Microbatch, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.74	55.11

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 210.33	α = 90
b = 137.5	β = 124.1
c = 133.15	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	100	CCD	MARMOSAIC 300 mm CCD		2005-03-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.00520	APS	22-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	3.4	47.3	97.6	0.066	13.5	3.5	43462	42419		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.4	3.6	98.9		0.777	2	3.55	6805

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1YT1 and homology model based upon 1HK7	3.4	47.3	40292	40292	2122	100	0.31475	0.31384	0.33194	RANDOM	192.872

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]
4.99		3.66	-3.98		3.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.068
r_dihedral_angle_4_deg	17.091
r_dihedral_angle_3_deg	14.745
r_dihedral_angle_1_deg	5.596
r_angle_refined_deg	1.156
r_symmetry_hbond_refined	0.58
r_symmetry_vdw_refined	0.433
r_nbtor_refined	0.31
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.156

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.068
r_dihedral_angle_4_deg	17.091
r_dihedral_angle_3_deg	14.745
r_dihedral_angle_1_deg	5.596
r_angle_refined_deg	1.156
r_symmetry_hbond_refined	0.58
r_symmetry_vdw_refined	0.433
r_nbtor_refined	0.31
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.156
r_chiral_restr	0.077
r_bond_refined_d	0.012
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	17042
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
MAR345	data collection
XDS	data reduction
XDS	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.