Data quality metrics extracted from 3orj.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": "307096ca734b73018900cf6b519cea39",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 58.456,
    "b": 71.962,
    "c": 120.806,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93925,0.97939,0.97891],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.372,2.16],
    "number_observations_unique": 26772,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 16.670
      },
      {
        "type": "Completeness",
        "value": 95.200
      },
      {
        "type": "Redundancy",
        "value": 3.55
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.240,2.160],
      "number_observations": 6299,
      "number_observations_unique": 2004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.614
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 70.400
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.240],
      "number_observations": 8406,
      "number_observations_unique": 2483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 90.500
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.330],
      "number_observations": 9525,
      "number_observations_unique": 2592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.430],
      "number_observations": 10269,
      "number_observations_unique": 2784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.560],
      "number_observations": 10024,
      "number_observations_unique": 2748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.720],
      "number_observations": 10167,
      "number_observations_unique": 2782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.220,2.930],
      "number_observations": 10015,
      "number_observations_unique": 2742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 17.3
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.220],
      "number_observations": 10108,
      "number_observations_unique": 2821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 27.6
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [4.640,3.690],
      "number_observations": 10055,
      "number_observations_unique": 2822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 38.2
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [45.370,4.640],
      "number_observations": 10136,
      "number_observations_unique": 2977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 42.6
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    }
  ]

}
  

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


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