Data quality metrics extracted from 4ijn.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": "3a37ca16b6e8aeb251156faf0aa3efd6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.43,
    "b": 81.91,
    "c": 95.40,
    "alpha": 90.00,
    "beta": 96.51,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.700],
    "number_observations_unique": 91223,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 20.660
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 4.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 13326,
      "number_observations_unique": 6220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "I/SigI",
          "value": 3.220
        },
        {
          "type": "Completeness",
          "value": 90.200
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 18558,
      "number_observations_unique": 6215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "I/SigI",
          "value": 4.270
        },
        {
          "type": "Completeness",
          "value": 93.000
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 19058,
      "number_observations_unique": 6176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 4.970
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations": 19435,
      "number_observations_unique": 6121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 5.810
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations": 19511,
      "number_observations_unique": 5994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 7.500
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.960],
      "number_observations": 20013,
      "number_observations_unique": 5897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 9.380
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.030],
      "number_observations": 20133,
      "number_observations_unique": 5712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 11.840
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.110],
      "number_observations": 23164,
      "number_observations_unique": 5480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 15.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.190],
      "number_observations": 24834,
      "number_observations_unique": 5299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 19.210
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.290],
      "number_observations": 25032,
      "number_observations_unique": 5061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 21.420
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.400],
      "number_observations": 25151,
      "number_observations_unique": 4788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 23.740
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.530],
      "number_observations": 25326,
      "number_observations_unique": 4513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 27.920
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.690],
      "number_observations": 28180,
      "number_observations_unique": 4276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 32.520
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.870],
      "number_observations": 29308,
      "number_observations_unique": 4007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 37.420
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.100],
      "number_observations": 26737,
      "number_observations_unique": 3680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 42.920
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.400],
      "number_observations": 23658,
      "number_observations_unique": 3315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 49.140
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.390,3.800],
      "number_observations": 20880,
      "number_observations_unique": 2924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 53.050
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.390],
      "number_observations": 17998,
      "number_observations_unique": 2495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 54.920
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [7.600,5.380],
      "number_observations": 14234,
      "number_observations_unique": 1959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 52.880
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [50,7.600],
      "number_observations": 7549,
      "number_observations_unique": 1091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 58.650
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    }
  ]

}
  

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


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