Data quality metrics extracted from 3jq0.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": "f24dc6ce7d9af924518f28d0d7e3c328",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 75.804,
    "b": 75.804,
    "c": 323.966,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97936],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.450,1.13],
    "number_observations_unique": 187091,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "I/SigI",
        "value": 9.300
      },
      {
        "type": "Completeness",
        "value": 91.500
      },
      {
        "type": "Redundancy",
        "value": 5.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.16,1.13],
      "number_observations": 30488,
      "number_observations_unique": 8584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.580
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 58.10
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [1.19,1.16],
      "number_observations": 40314,
      "number_observations_unique": 10197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.510
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 70.70
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    },
    {
      "resolution_limits": [1.23,1.19],
      "number_observations": 53826,
      "number_observations_unique": 12247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 86.70
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [1.26,1.23],
      "number_observations": 69281,
      "number_observations_unique": 12994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 94.40
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.30,1.26],
      "number_observations": 67216,
      "number_observations_unique": 12605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 95.00
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.35,1.30],
      "number_observations": 65431,
      "number_observations_unique": 12271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 95.40
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.40,1.35],
      "number_observations": 63631,
      "number_observations_unique": 11946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 95.80
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.46,1.40],
      "number_observations": 61592,
      "number_observations_unique": 11577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 96.20
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.52,1.46],
      "number_observations": 59002,
      "number_observations_unique": 11112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 96.60
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.60,1.52],
      "number_observations": 56744,
      "number_observations_unique": 10716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 97.10
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.60],
      "number_observations": 54582,
      "number_observations_unique": 10315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.68],
      "number_observations": 51314,
      "number_observations_unique": 9734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.79],
      "number_observations": 48555,
      "number_observations_unique": 9267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [2.06,1.91],
      "number_observations": 45067,
      "number_observations_unique": 8664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.06],
      "number_observations": 41734,
      "number_observations_unique": 8079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [2.53,2.26],
      "number_observations": 37894,
      "number_observations_unique": 7412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 5.10
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.53],
      "number_observations": 33388,
      "number_observations_unique": 6575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 5.10
        }
      ]
    },
    {
      "resolution_limits": [3.57,2.92],
      "number_observations": 28207,
      "number_observations_unique": 5636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [5.05,3.57],
      "number_observations": 21964,
      "number_observations_unique": 4516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [29.45,5.05],
      "number_observations": 11750,
      "number_observations_unique": 2644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    }
  ]

}
  

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


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