Data quality metrics extracted from 3jr1.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": "e73a5f9979afc9d232251881541f69e5",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 137.308,
    "b": 85.627,
    "c": 99.009,
    "alpha": 90.00,
    "beta": 132.92,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97936,0.97922],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.671,2.32],
    "number_observations_unique": 36282,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.126
      },
      {
        "type": "I/SigI",
        "value": 5.930
      },
      {
        "type": "Completeness",
        "value": 96.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.40,2.32],
      "number_observations": 13119,
      "number_observations_unique": 6673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.546
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [2.50,2.40],
      "number_observations": 14135,
      "number_observations_unique": 7207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.476
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.50],
      "number_observations": 13209,
      "number_observations_unique": 6714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 96.10
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.61],
      "number_observations": 13901,
      "number_observations_unique": 7076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 96.80
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.75],
      "number_observations": 13506,
      "number_observations_unique": 6876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 96.80
        }
      ]
    },
    {
      "resolution_limits": [3.15,2.92],
      "number_observations": 13957,
      "number_observations_unique": 7096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.15],
      "number_observations": 13454,
      "number_observations_unique": 6841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 97.00
        }
      ]
    },
    {
      "resolution_limits": [3.96,3.46],
      "number_observations": 13858,
      "number_observations_unique": 7048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [4.98,3.96],
      "number_observations": 13847,
      "number_observations_unique": 7038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 12.5
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    },
    {
      "resolution_limits": [27.671,4.98],
      "number_observations": 13788,
      "number_observations_unique": 7024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 13.4
        },
        {
          "type": "Completeness",
          "value": 95.80
        }
      ]
    }
  ]

}
  

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


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