Experiment: 2ZCI

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	25% PEG 4000, 0.1M sodium acetate, 0.2M ammonium acetate, 10mM MgCl2, 1mM MnCl2, 2mM EDTA, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.8

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 70.336	α = 90
b = 118.055	β = 96.44
c = 152.931	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	100	CCD	ADSC QUANTUM 4		2003-11-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C	0.9984	APS	14-BM-C

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	2.1	28	87.1	0.1	15	2.6	144542	144542

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)
	2.1	2.2	78		0.75	3.1		6867

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 ID 1KHF	2.3	24.83	80542	80542	4256	77.02	0.19226	0.19226	0.18769	0.27884	RANDOM	31.721

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]
0.06		-0.03			-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.595
r_dihedral_angle_4_deg	22.616
r_dihedral_angle_3_deg	22.134
r_dihedral_angle_1_deg	9.143
r_scangle_it	4.58
r_scbond_it	3.23
r_angle_refined_deg	2.493
r_mcangle_it	2.074
r_mcbond_it	1.292
r_symmetry_vdw_refined	0.361

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.595
r_dihedral_angle_4_deg	22.616
r_dihedral_angle_3_deg	22.134
r_dihedral_angle_1_deg	9.143
r_scangle_it	4.58
r_scbond_it	3.23
r_angle_refined_deg	2.493
r_mcangle_it	2.074
r_mcbond_it	1.292
r_symmetry_vdw_refined	0.361
r_nbtor_refined	0.32
r_symmetry_hbond_refined	0.286
r_nbd_refined	0.26
r_xyhbond_nbd_refined	0.216
r_chiral_restr	0.175
r_bond_refined_d	0.028
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	18081
Nucleic Acid Atoms
Solvent Atoms	326
Heterogen Atoms

Software

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