Experiment: 1UMK

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.6	286	PEG 4000, potassium phosphate, pH 7.6, VAPOR DIFFUSION, SITTING DROP, temperature 286K

Crystal Properties
Matthews coefficient	Solvent content
1.98	37.45

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 65.869	α = 90
b = 65.869	β = 90
c = 76.2	γ = 90

Symmetry
Space Group	P 41

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV	OSMIC Multilayer Optic mirror	2002-05-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU ULTRAX 18	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.75	23.7	99.4	0.056	0.05	8.7	5.2	32692	32639	3	-4	19.5

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)
	1.75	1.795	98.3		0.143	5.4

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	MIR	THROUGHOUT	1.75	23.7	3	32639	30988	1651	99.41	0.1936	0.16723	0.16512	0.2068	RANDOM	24.098

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.539
r_scangle_it	2.184
r_scbond_it	1.223
r_angle_refined_deg	1.025
r_mcangle_it	0.901
r_mcbond_it	0.471
r_nbd_refined	0.183
r_symmetry_vdw_refined	0.122
r_symmetry_hbond_refined	0.102
r_xyhbond_nbd_refined	0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.539
r_scangle_it	2.184
r_scbond_it	1.223
r_angle_refined_deg	1.025
r_mcangle_it	0.901
r_mcbond_it	0.471
r_nbd_refined	0.183
r_symmetry_vdw_refined	0.122
r_symmetry_hbond_refined	0.102
r_xyhbond_nbd_refined	0.1
r_chiral_restr	0.07
r_bond_refined_d	0.006
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2173
Nucleic Acid Atoms
Solvent Atoms	753
Heterogen Atoms	53

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	data scaling
MLPHARE	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.