Data quality metrics extracted from 4xsm.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": "638ab1268f0c06ca8bac199f1dd5bd79",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 52.43,
    "b": 127.03,
    "c": 98.83,
    "alpha": 90.00,
    "beta": 101.33,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.680,2.300],
    "number_observations": 106443,
    "number_observations_unique": 54404,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.190
      },
      {
        "type": "I/SigI",
        "value": 2.700
      },
      {
        "type": "Completeness",
        "value": 96.700
      },
      {
        "type": "Redundancy",
        "value": 1.940
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.380,2.300],
      "number_observations": 10406,
      "number_observations_unique": 5320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.498
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 1.950
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.380],
      "number_observations": 10480,
      "number_observations_unique": 5348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.473
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 1.950
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.480],
      "number_observations": 10569,
      "number_observations_unique": 5400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 1.950
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.590],
      "number_observations": 10526,
      "number_observations_unique": 5380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.950
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.730],
      "number_observations": 10627,
      "number_observations_unique": 5420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 1.950
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.900],
      "number_observations": 10664,
      "number_observations_unique": 5457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 1.950
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.120],
      "number_observations": 10778,
      "number_observations_unique": 5495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 1.950
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.430],
      "number_observations": 10716,
      "number_observations_unique": 5491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 1.930
        }
      ]
    },
    {
      "resolution_limits": [4.940,3.930],
      "number_observations": 10877,
      "number_observations_unique": 5541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 5.600
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 1.930
        }
      ]
    },
    {
      "resolution_limits": [25.680,4.940],
      "number_observations": 10800,
      "number_observations_unique": 5552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 6.500
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 1.910
        }
      ]
    }
  ]

}
  

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


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