Data quality metrics extracted from 4jjh.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": "cab5abfe47fcd3ff3c48f0ef29ee780a",
  "space_group_name": "P 41",
  "unit_cell": {
    "a": 35.193,
    "b": 35.193,
    "c": 205.331,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.250],
    "number_observations_unique": 11529,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 8.3
      },
      {
        "type": "Completeness",
        "value": 97.300
      },
      {
        "type": "Redundancy",
        "value": 9.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.290,2.250],
      "number_observations_unique": 585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.290],
      "number_observations_unique": 600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.330],
      "number_observations_unique": 594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.380],
      "number_observations_unique": 554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.420],
      "number_observations_unique": 625,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.480],
      "number_observations_unique": 600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.530],
      "number_observations_unique": 561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.600],
      "number_observations_unique": 581,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.670],
      "number_observations_unique": 609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.700
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.750],
      "number_observations_unique": 556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.830],
      "number_observations_unique": 642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.940],
      "number_observations_unique": 547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.100
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.050],
      "number_observations_unique": 617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.190],
      "number_observations_unique": 574,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [3.570,3.360],
      "number_observations_unique": 579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 7.900
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.570],
      "number_observations_unique": 560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [4.230,3.850],
      "number_observations_unique": 514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 88.000
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [4.850,4.230],
      "number_observations_unique": 471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 78.100
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [6.100,4.850],
      "number_observations_unique": 566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.100],
      "number_observations_unique": 594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    }
  ]

}
  

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


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