Data quality metrics extracted from 4grx.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": "faf69320174f97d53cb95fc568edc650",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 66.79,
    "b": 103.63,
    "c": 145.43,
    "alpha": 90.00,
    "beta": 98.88,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,2.600],
    "number_observations_unique": 60091,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "I/SigI",
        "value": 14.310
      },
      {
        "type": "Completeness",
        "value": 99.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.700,2.600],
      "number_observations": 24159,
      "number_observations_unique": 6386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.558
        },
        {
          "type": "I/SigI",
          "value": 2.760
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.700],
      "number_observations": 21334,
      "number_observations_unique": 5571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.445
        },
        {
          "type": "I/SigI",
          "value": 3.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.800],
      "number_observations": 34381,
      "number_observations_unique": 8967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 4.740
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.000],
      "number_observations": 55364,
      "number_observations_unique": 14496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 8.910
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 30640,
      "number_observations_unique": 8106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 18.090
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 44431,
      "number_observations_unique": 11693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 27.990
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.000],
      "number_observations": 10823,
      "number_observations_unique": 2873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 31.170
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 3824,
      "number_observations_unique": 1030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 42.480
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [20.0,10.000],
      "number_observations": 3470,
      "number_observations_unique": 969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 46.090
        },
        {
          "type": "Completeness",
          "value": 86.400
        }
      ]
    }
  ]

}
  

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


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