Experiment: 3MQ9

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	5	298	Crystals were grown at 25C by using microbatch under oil by mixing protein with crystallization buffer containing 100 mM sodium acetate (pH 5.0), 200 mM NaCl, 20% PEG 6000. Micro batch under oil, pH 5.0, EVAPORATION, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.46	49.95

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 94.502	α = 90
b = 202.443	β = 90.41
c = 107.277	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC QUANTUM 315r		2010-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	1.0091	NSLS	X29A

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	2.8	42.47	96	0.116	0.116	11.6	3.5		94908		-3	27

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)
	2.8	2.9	90.4		1	1	1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB Code:1PEB	2.8	42.47	89821	4743	100	0.23341	0.23102	0.2792	RANDOM	27.576

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]
-5.32		-0.9	7.79		-2.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.161
r_dihedral_angle_4_deg	21.575
r_dihedral_angle_3_deg	19.255
r_scangle_it	8.127
r_dihedral_angle_1_deg	5.867
r_scbond_it	5.373
r_mcangle_it	4.994
r_mcbond_it	3.109
r_angle_refined_deg	1.274
r_mcbond_other	1.068

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.161
r_dihedral_angle_4_deg	21.575
r_dihedral_angle_3_deg	19.255
r_scangle_it	8.127
r_dihedral_angle_1_deg	5.867
r_scbond_it	5.373
r_mcangle_it	4.994
r_mcbond_it	3.109
r_angle_refined_deg	1.274
r_mcbond_other	1.068
r_angle_other_deg	0.94
r_chiral_restr	0.071
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	28160
Nucleic Acid Atoms
Solvent Atoms	65
Heterogen Atoms

Software

Software
Software Name	Purpose
ADSC	data collection
PHASER	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	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.