Data quality metrics extracted from 4u1r.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": "30c4ad0a4735faf9fbcf5f6f257f71f8",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 132.896,
    "b": 132.896,
    "c": 399.105,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.80],
    "number_observations": 796444,
    "number_observations_unique": 101291,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.221
      },
      {
        "type": "R(meas)",
        "value": 0.236
      },
      {
        "type": "I/SigI",
        "value": 9.530
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 7.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.970,2.800],
      "number_observations": 128823,
      "number_observations_unique": 16122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.286
        },
        {
          "type": "R(meas)",
          "value": 1.373
        },
        {
          "type": "I/SigI",
          "value": 1.750
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.970],
      "number_observations": 117835,
      "number_observations_unique": 15230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.876
        },
        {
          "type": "R(meas)",
          "value": 0.938
        },
        {
          "type": "I/SigI",
          "value": 2.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.170],
      "number_observations": 112131,
      "number_observations_unique": 14191,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.555
        },
        {
          "type": "R(meas)",
          "value": 0.593
        },
        {
          "type": "I/SigI",
          "value": 4.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.750,3.430],
      "number_observations": 106291,
      "number_observations_unique": 13077,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "R(meas)",
          "value": 0.361
        },
        {
          "type": "I/SigI",
          "value": 6.810
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.190,3.750],
      "number_observations": 92179,
      "number_observations_unique": 11920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "R(meas)",
          "value": 0.210
        },
        {
          "type": "I/SigI",
          "value": 10.770
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.830,4.190],
      "number_observations": 84704,
      "number_observations_unique": 10557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 16.050
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.900,4.830],
      "number_observations": 70997,
      "number_observations_unique": 8970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 16.780
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [8.280,5.900],
      "number_observations": 53954,
      "number_observations_unique": 7084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 20.520
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [50.00,8.280],
      "number_observations": 29530,
      "number_observations_unique": 4140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 38.070
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    }
  ]

}
  

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


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