Data quality metrics extracted from 3pjq.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": "89b58cd67b2582151e34f8c2396397a7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.391,
    "b": 130.217,
    "c": 54.529,
    "alpha": 90.0,
    "beta": 107.9,
    "gamma": 90.0
  },
  "wavelengths": [0.93400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [51.778,1.950],
    "number_observations_unique": 29944,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 12.000
      },
      {
        "type": "Completeness",
        "value": 71.900
      },
      {
        "type": "Redundancy",
        "value": 1.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.210,2.100],
      "number_observations": 7866,
      "number_observations_unique": 4236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 70.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.210],
      "number_observations": 7393,
      "number_observations_unique": 3974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 69.000
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.350],
      "number_observations": 6931,
      "number_observations_unique": 3719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 68.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.510],
      "number_observations": 6358,
      "number_observations_unique": 3418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 67.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.710],
      "number_observations": 5808,
      "number_observations_unique": 3122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 67.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.320,2.970],
      "number_observations": 5243,
      "number_observations_unique": 2830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 13.0
        },
        {
          "type": "Completeness",
          "value": 67.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.320],
      "number_observations": 4777,
      "number_observations_unique": 2641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 14.4
        },
        {
          "type": "Completeness",
          "value": 71.200
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [4.700,3.830],
      "number_observations": 4685,
      "number_observations_unique": 2652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 18.0
        },
        {
          "type": "Completeness",
          "value": 84.600
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [6.640,4.700],
      "number_observations": 4117,
      "number_observations_unique": 2200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 20.1
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [51.778,6.640],
      "number_observations": 2168,
      "number_observations_unique": 1152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 84.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    }
  ]

}
  

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


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