Experiment: 1QZL

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	sodium cacodylate, Cobalt dichloride, potassium chloride, MPD, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
1.86	33.74

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 24.789	α = 90
b = 24.789	β = 90
c = 91.818	γ = 120

Symmetry
Space Group	P 62 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH		2003-08-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B	0.8416	EMBL/DESY, HAMBURG	BW7B

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	2.85	30.606	96.7	0.1573	0.1507	4.1	6.6		522			41.857

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)
	2.85	3	99.5		0.288	0.288	2.1	6.8	69

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.85	30.57	522	489	23	98.46	0.24375	0.24375	0.23978	0.25	0.33473	0.35	RANDOM	37.898

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]
1.08	0.54		1.08		-1.62

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	2.909
r_angle_other_deg	1.421
r_symmetry_vdw_other	0.298
r_nbd_other	0.227
r_xyhbond_nbd_refined	0.21
r_chiral_restr	0.141
r_symmetry_hbond_refined	0.125
r_nbd_refined	0.124
r_nbtor_other	0.115
r_symmetry_vdw_refined	0.112

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	2.909
r_angle_other_deg	1.421
r_symmetry_vdw_other	0.298
r_nbd_other	0.227
r_xyhbond_nbd_refined	0.21
r_chiral_restr	0.141
r_symmetry_hbond_refined	0.125
r_nbd_refined	0.124
r_nbtor_other	0.115
r_symmetry_vdw_refined	0.112
r_bond_refined_d	0.021
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms
Nucleic Acid Atoms	140
Solvent Atoms	1
Heterogen Atoms	1

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	data scaling
XTALVIEW	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.