4LT0

HEWL co-crystallized with Carboplatin in non-NaCl conditions: crystal 1 processed using the EVAL software package


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2W1YPDB ENTRY 2W1Y

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP42942 uL protein/carboplatin/DMSO solution [20 mg (0.6 mM) HEWL + 1.4 mg (1.8 mM) carboplatin in 1 mL distilled water + 75 uL DMSO] + 2 uL reservoir solution [65% MPD, 0.1 M citric acid, pH 4.0] against 1 mL of reservoir solution, crystals grew after ~4 weeks, data collected 1 week after crystal growth, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
1.8734.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.745α = 90
b = 76.745β = 90
c = 36.315γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDAPEX II CCD2013-03-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
1219.1981.60.349.226.17770634240.9
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.0399.82.710.912.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2W1Y2.119.1947770634231598.90.2260.225770.222980.28274RANDOM26.844
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]
-1.05-1.052.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.211
r_dihedral_angle_4_deg14.65
r_dihedral_angle_3_deg13.983
r_dihedral_angle_1_deg6.862
r_long_range_B_refined6.476
r_long_range_B_other6.474
r_scangle_other3.651
r_scbond_it2.513
r_scbond_other2.511
r_mcangle_it2.142
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.211
r_dihedral_angle_4_deg14.65
r_dihedral_angle_3_deg13.983
r_dihedral_angle_1_deg6.862
r_long_range_B_refined6.476
r_long_range_B_other6.474
r_scangle_other3.651
r_scbond_it2.513
r_scbond_other2.511
r_mcangle_it2.142
r_mcangle_other2.142
r_angle_refined_deg1.888
r_mcbond_it1.375
r_mcbond_other1.366
r_angle_other_deg0.945
r_chiral_restr0.099
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1001
Nucleic Acid Atoms
Solvent Atoms42
Heterogen Atoms37

Software

Software
Software NamePurpose
APEXdata collection
PHASERphasing
REFMACrefinement
EVAL15data reduction
EVAL15data scaling