Data quality metrics extracted from 4xri.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": "e01442a3cbfbc60a76ab93e00aea2e2a",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 62.86,
    "b": 85.04,
    "c": 207.75,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.82661],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.33,2.050],
    "number_observations": 254741,
    "number_observations_unique": 70347,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.032
      },
      {
        "type": "R(meas)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 19.000
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.170,2.050],
      "number_observations": 41972,
      "number_observations_unique": 11272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.644
        },
        {
          "type": "R(meas)",
          "value": 0.755
        },
        {
          "type": "I/SigI",
          "value": 2.040
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.170],
      "number_observations": 32194,
      "number_observations_unique": 8929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "R(meas)",
          "value": 0.420
        },
        {
          "type": "I/SigI",
          "value": 3.510
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.300],
      "number_observations": 48494,
      "number_observations_unique": 13100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 6.570
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.350,2.550],
      "number_observations": 75009,
      "number_observations_unique": 20527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.750,3.350],
      "number_observations": 16382,
      "number_observations_unique": 4652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 37.580
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.150,3.750],
      "number_observations": 10561,
      "number_observations_unique": 3045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 46.090
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [4.550,4.150],
      "number_observations": 7446,
      "number_observations_unique": 2088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 51.990
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [14.000,4.550],
      "number_observations": 21897,
      "number_observations_unique": 6472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 57.260
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [17.000,14.000],
      "number_observations": 392,
      "number_observations_unique": 120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.010
        },
        {
          "type": "R(meas)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 76.330
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,17.000],
      "number_observations": 394,
      "number_observations_unique": 142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "R(meas)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 61.010
        },
        {
          "type": "Completeness",
          "value": 89.300
        }
      ]
    },
    {
      "resolution_limits": [37.33,50.000],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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