Experiment: 1YM7

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.8	278	HEPES, phosphoserine, sodium Chloride, Glycerol, PEG 8000, Urea, Dithiothreitol, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 278K

Crystal Properties
Matthews coefficient	Solvent content
3.2	66

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 115.162	α = 90
b = 82.156	β = 95.57
c = 218.795	γ = 90

Symmetry
Space Group	P 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	ADSC QUANTUM 210		2003-07-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	1.0	ALS	8.2.1

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	4.5	20	99.6	0.055	21.4	3.42	24354	24246	1	1

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	4.5	4.66	98.9		0.45	2.46	3.35	2406

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	1OMW	4.5	14.98	22730	22700	1197	99.87	0.22638	0.22638	0.22358	0.27868	RANDOM	40

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]
2.45		1.9	-2.33		0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.208
r_dihedral_angle_3_deg	24.176
r_dihedral_angle_4_deg	16.854
r_dihedral_angle_1_deg	8.329
r_angle_refined_deg	1.881
r_symmetry_vdw_refined	0.36
r_nbtor_refined	0.329
r_nbd_refined	0.294
r_xyhbond_nbd_refined	0.21
r_chiral_restr	0.129

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.208
r_dihedral_angle_3_deg	24.176
r_dihedral_angle_4_deg	16.854
r_dihedral_angle_1_deg	8.329
r_angle_refined_deg	1.881
r_symmetry_vdw_refined	0.36
r_nbtor_refined	0.329
r_nbd_refined	0.294
r_xyhbond_nbd_refined	0.21
r_chiral_restr	0.129
r_bond_refined_d	0.02
r_gen_planes_refined	0.005
r_mcbond_it
r_mcangle_it
r_scbond_it
r_scangle_it

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	19846
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
MOLREP	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.