Experiment: 3MCK

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	25% PEG 8K, 0.2 M LITHIUM SULFATE, 0.1 M SODIUM ACETATE PH 4.5; CRYO CONDITIONS: MOTHER LIQUOR + 15% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.6	52

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 172.25	α = 90
b = 78.25	β = 95.45
c = 74.63	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	RIGAKU SATURN 944	VARIMAX HF	2006-10-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	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	2.3	50	96.8	0.074	0.074	12	6.8	42606	42606		-3	52.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.4	79.6		0.429	0.429	2.6	4.5

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	PDB ENTRY 1E4X	2.3	15	41062	41062	1328	93.7	0.204	0.204	0.203	0.254	RANDOM	50.7

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]
0.01			-0.05		0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.028
r_scangle_it	20.55
r_dihedral_angle_3_deg	18.365
r_dihedral_angle_4_deg	17.915
r_scbond_it	15.428
r_dihedral_angle_1_deg	6.947
r_mcangle_it	4.247
r_mcbond_it	2.285
r_angle_refined_deg	1.382
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.028
r_scangle_it	20.55
r_dihedral_angle_3_deg	18.365
r_dihedral_angle_4_deg	17.915
r_scbond_it	15.428
r_dihedral_angle_1_deg	6.947
r_mcangle_it	4.247
r_mcbond_it	2.285
r_angle_refined_deg	1.382
r_nbtor_refined	0.303
r_symmetry_hbond_refined	0.234
r_symmetry_vdw_refined	0.231
r_nbd_refined	0.21
r_xyhbond_nbd_refined	0.161
r_chiral_restr	0.09
r_bond_refined_d	0.009
r_gen_planes_refined

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6766
Nucleic Acid Atoms
Solvent Atoms	250
Heterogen Atoms	8

Software

Software
Software Name	Purpose
CrystalClear	data collection
MOLREP	phasing
REFMAC	refinement
d*TREK	data reduction
d*TREK	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.