Experiment: 1MXE

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289	Cacodylate, Calcium chloride, MPD, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.12

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 65.712	α = 90
b = 69.581	β = 90
c = 75.344	γ = 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	ADSC QUANTUM 4		2002-06-09	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.934, 0.9500, 0.9791, 0.9794	ESRF	ID14-1

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	1.7	30	99.9	0.077			39543	38674	2	2

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)
	1.7	1.76	100		0.217

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 (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.7	29.75	39543	36644	1982	99.88	0.18998	0.18791	0.23	0.22863	0.24	RANDOM	18.529

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]
-1.45			3.54		-2.09

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	22.5
r_dihedral_angle_3_deg	14.888
r_sphericity_bonded	5.771
r_scangle_it	4.304
r_dihedral_angle_1_deg	3.053
r_scbond_it	2.79
r_mcangle_it	1.775
r_angle_refined_deg	1.205
r_mcbond_it	1.017
r_rigid_bond_restr	1.013

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	22.5
r_dihedral_angle_3_deg	14.888
r_sphericity_bonded	5.771
r_scangle_it	4.304
r_dihedral_angle_1_deg	3.053
r_scbond_it	2.79
r_mcangle_it	1.775
r_angle_refined_deg	1.205
r_mcbond_it	1.017
r_rigid_bond_restr	1.013
r_symmetry_hbond_refined	0.654
r_symmetry_vdw_refined	0.332
r_nbd_refined	0.237
r_xyhbond_nbd_refined	0.163
r_metal_ion_refined	0.118
r_chiral_restr	0.095
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2680
Nucleic Acid Atoms
Solvent Atoms	234
Heterogen Atoms	8

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SOLVE	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.