Experiment: 1Z8K

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	10 mg/ml protein, 11% PEG 8K, 0.100 M SODIUM ACETATE, pH 4.5, vapor diffusion, hanging drop, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.9

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 64.412	�� = 90
b = 100.013	�� = 90
c = 105.386	�� = 90

Symmetry
Space Group	P 21 21 21

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	HORIZONTAL SAGITALLY FOCUSING 2ND BENT MONOCHROMATOR CRYSTAL, VERTICAL BENT FOCUSING MIRROR	2005-03-12	M	MAD
2	1
3	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	0.97924, 0.97156, 0.97947	APS	22-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.71	48.166	100	0.075	19.995	14.1		73976

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	1.71	1.77	99.9	100	0.252	5.811	12.4

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	THROUGHOUT	1.712	50	70173	3725	99.86	0.15031	0.15031	0.149	0.18	RANDOM	14.97

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]
-0.51			-0.1		0.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.567
r_dihedral_angle_3_deg	12.324
r_dihedral_angle_4_deg	9.11
r_dihedral_angle_1_deg	6.463
r_scangle_it	4.931
r_scbond_it	3.42
r_mcangle_it	2.059
r_angle_refined_deg	1.394
r_mcbond_it	1.22
r_nbtor_refined	0.314

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.567
r_dihedral_angle_3_deg	12.324
r_dihedral_angle_4_deg	9.11
r_dihedral_angle_1_deg	6.463
r_scangle_it	4.931
r_scbond_it	3.42
r_mcangle_it	2.059
r_angle_refined_deg	1.394
r_mcbond_it	1.22
r_nbtor_refined	0.314
r_symmetry_hbond_refined	0.215
r_nbd_refined	0.206
r_xyhbond_nbd_refined	0.16
r_symmetry_vdw_refined	0.154
r_chiral_restr	0.105
r_bond_refined_d	0.013
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4092
Nucleic Acid Atoms
Solvent Atoms	741
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SOLVE	phasing
RESOLVE	phasing
REFMAC	refinement

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.