Experiment: 2PZ1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	291	100 mM HEPES pH 7, 20 % PEG 3350, 200 mM magnesium acetate, 10% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.48

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 100.418	α = 90
b = 79.883	β = 122.99
c = 67.407	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	Rosenbaum-Rock vertical focusing mirror	2005-02-12	M	MAD
2	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV	Osmic Confocal Blue multi-layer mirrors	2006-02-15	M	SINGLE WAVELENGTH
1,2	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	.97925, .97936, .97164	APS	22-ID
2	ROTATING ANODE	RIGAKU RU300	1.5418

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
1,2	2.25	50	99.1	0.041	30.2	2.8	21205	20993	2	2	49.6

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)
1,2	2.25	2.34	97.9		0.412	3.23	2.6	2069

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD, MOLECULAR REPLACEMENT	THROUGHOUT	2.25	15	20075	19854	1071	98.89	0.22063	0.22063	0.2174	0.27925	RANDOM	51.173

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]
1.92		0.14	-1.35		-0.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.483
r_dihedral_angle_3_deg	17.582
r_dihedral_angle_4_deg	16.336
r_dihedral_angle_1_deg	5.818
r_angle_refined_deg	1.063
r_mcangle_it	1.005
r_scangle_it	0.786
r_mcbond_it	0.584
r_scbond_it	0.488
r_nbtor_refined	0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.483
r_dihedral_angle_3_deg	17.582
r_dihedral_angle_4_deg	16.336
r_dihedral_angle_1_deg	5.818
r_angle_refined_deg	1.063
r_mcangle_it	1.005
r_scangle_it	0.786
r_mcbond_it	0.584
r_scbond_it	0.488
r_nbtor_refined	0.32
r_symmetry_vdw_refined	0.298
r_nbd_refined	0.248
r_xyhbond_nbd_refined	0.227
r_symmetry_hbond_refined	0.225
r_chiral_restr	0.076
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3330
Nucleic Acid Atoms
Solvent Atoms	100
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data collection
HKL-2000	data reduction
HKL-2000	data scaling
SHELXD	phasing
MLPHARE	phasing
PHASER	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.