Data quality metrics extracted from 3ump.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": "41bcb0a14d975bd04873f419085e9aed",
  "space_group_name": "P 2 2 21",
  "unit_cell": {
    "a": 43.856,
    "b": 88.914,
    "c": 176.405,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97627],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.8490],
    "number_observations_unique": 109841,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 10.480
      },
      {
        "type": "Completeness",
        "value": 96.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.960,1.8490],
      "number_observations": 42414,
      "number_observations_unique": 17693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.460
        },
        {
          "type": "I/SigI",
          "value": 2.070
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [2.100,1.960],
      "number_observations": 41227,
      "number_observations_unique": 17066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 3.620
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.100],
      "number_observations": 39270,
      "number_observations_unique": 15764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 6.010
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.260],
      "number_observations": 34272,
      "number_observations_unique": 14434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 8.630
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.480],
      "number_observations": 32722,
      "number_observations_unique": 13021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 12.570
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.770],
      "number_observations": 26855,
      "number_observations_unique": 11268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 16.910
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.200],
      "number_observations": 23782,
      "number_observations_unique": 9423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 21.900
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    },
    {
      "resolution_limits": [5.520,3.910],
      "number_observations": 17410,
      "number_observations_unique": 7189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 24.000
        },
        {
          "type": "Completeness",
          "value": 92.500
        }
      ]
    },
    {
      "resolution_limits": [50.0,5.520],
      "number_observations": 9983,
      "number_observations_unique": 3983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 25.240
        },
        {
          "type": "Completeness",
          "value": 93.300
        }
      ]
    }
  ]

}
  

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


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