Data quality metrics extracted from 1xju.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": "2a6b4ec53c41c5bd857ac1d8df9ca114",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 33.349,
    "b": 59.786,
    "c": 76.228,
    "alpha": 90.00,
    "beta": 102.51,
    "gamma": 90.00
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.07],
    "number_observations_unique": 116001,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "Completeness",
        "value": 90.2
      },
      {
        "type": "Redundancy",
        "value": 5.60
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.11,1.07],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "Completeness",
          "value": 51.9
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    },
    {
      "resolution_limits": [1.15,1.11],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "Completeness",
          "value": 68.5
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [1.21,1.15],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 91.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [1.27,1.21],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [1.35,1.27],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "Completeness",
          "value": 97.6
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    },
    {
      "resolution_limits": [1.45,1.35],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 7.2
        }
      ]
    },
    {
      "resolution_limits": [1.60,1.45],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 7.4
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 7.3
        }
      ]
    },
    {
      "resolution_limits": [2.31,1.83],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 7.2
        }
      ]
    },
    {
      "resolution_limits": [50.00,2.31],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 5.3
        }
      ]
    }
  ]

}
  

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


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