Data quality metrics extracted from 4ij1.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": "d6b0ec8b6f510cc72a0a505dd20f4ba5",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 94.799,
    "b": 78.050,
    "c": 101.973,
    "alpha": 90.0,
    "beta": 111.0,
    "gamma": 90.0
  },
  "wavelengths": [0.89830],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [95.201,1.594],
    "number_observations_unique": 65430,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.145
      },
      {
        "type": "I/SigI",
        "value": 6.71
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.69,1.594],
      "number_observations_unique": 26664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.348
        },
        {
          "type": "I/SigI",
          "value": 0.31
        },
        {
          "type": "Completeness",
          "value": 90.3
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.69],
      "number_observations_unique": 27670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.034
        },
        {
          "type": "I/SigI",
          "value": 0.69
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [1.95,1.81],
      "number_observations_unique": 25717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.053
        },
        {
          "type": "I/SigI",
          "value": 1.45
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [2.14,1.95],
      "number_observations_unique": 23657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "I/SigI",
          "value": 3.22
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.14],
      "number_observations_unique": 21381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 6.05
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [2.76,2.39],
      "number_observations_unique": 18882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 9.57
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [3.38,2.76],
      "number_observations_unique": 15972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 15.83
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [4.78,3.38],
      "number_observations_unique": 12279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 24.76
        },
        {
          "type": "Completeness",
          "value": 99.4
        }
      ]
    },
    {
      "resolution_limits": [95.2,4.78],
      "number_observations_unique": 6756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 28.6
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    }
  ]

}
  

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


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