Data quality metrics extracted from 4ncj.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": "e1b69053d81f9b18caafcbe745db261b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 83.020,
    "b": 108.482,
    "c": 148.744,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97945,1.11583],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.000],
    "number_observations_unique": 172044,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 16.110
      },
      {
        "type": "Completeness",
        "value": 97.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations": 50264,
      "number_observations_unique": 12353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.654
        },
        {
          "type": "I/SigI",
          "value": 2.020
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations": 53556,
      "number_observations_unique": 12742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.548
        },
        {
          "type": "I/SigI",
          "value": 2.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations": 51910,
      "number_observations_unique": 12348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "I/SigI",
          "value": 2.990
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.170],
      "number_observations": 41822,
      "number_observations_unique": 10696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.661
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 89.200
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.230],
      "number_observations": 35378,
      "number_observations_unique": 10125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "I/SigI",
          "value": 9.190
        },
        {
          "type": "Completeness",
          "value": 86.900
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations": 47160,
      "number_observations_unique": 11200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "I/SigI",
          "value": 5.540
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations": 45951,
      "number_observations_unique": 10848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 7.120
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations": 44623,
      "number_observations_unique": 10490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 8.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.580],
      "number_observations": 42418,
      "number_observations_unique": 9975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 10.590
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.690],
      "number_observations": 40515,
      "number_observations_unique": 9529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 13.410
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.820],
      "number_observations": 38875,
      "number_observations_unique": 9133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 16.330
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.980],
      "number_observations": 36419,
      "number_observations_unique": 8578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 22.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.160],
      "number_observations": 34174,
      "number_observations_unique": 8061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 28.670
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.380],
      "number_observations": 30515,
      "number_observations_unique": 7481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 33.630
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.990,3.650],
      "number_observations": 24022,
      "number_observations_unique": 6641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 37.290
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [4.470,3.990],
      "number_observations": 25651,
      "number_observations_unique": 6203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 45.040
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.470],
      "number_observations": 22394,
      "number_observations_unique": 5528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 48.140
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.160],
      "number_observations": 20089,
      "number_observations_unique": 4656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 45.840
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [8.930,6.320],
      "number_observations": 15343,
      "number_observations_unique": 3575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 47.740
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [50,8.930],
      "number_observations": 7920,
      "number_observations_unique": 1882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 53.210
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    }
  ]

}
  

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


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