Data quality metrics extracted from 2ite.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "2d6ff59d67c55e6c6c367614bc51dfc8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.428,
    "b": 58.243,
    "c": 45.246,
    "alpha": 90.00,
    "beta": 95.29,
    "gamma": 90.00
  },
  "wavelengths": [0.97879,0.97927],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.500],
    "number_observations_unique": 36766,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07
      },
      {
        "type": "I/SigI",
        "value": 13.500
      },
      {
        "type": "Completeness",
        "value": 99.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.50],
      "number_observations_unique": 3628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.55],
      "number_observations_unique": 3681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.62],
      "number_observations_unique": 3634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.69],
      "number_observations_unique": 3669,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.78],
      "number_observations_unique": 3674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.12
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.89],
      "number_observations_unique": 3647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.04],
      "number_observations_unique": 3668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.24],
      "number_observations_unique": 3662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [3.23,2.56],
      "number_observations_unique": 3741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.23],
      "number_observations_unique": 3762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):