Data quality metrics extracted from 4pws.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": "87700162e21b88277057abec50834ae5",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 101.41,
    "b": 101.41,
    "c": 67.69,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.77100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.9500,2.150],
    "number_observations_unique": 42287,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "I/SigI",
        "value": 14.190
      },
      {
        "type": "Completeness",
        "value": 99.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.210,2.150],
      "number_observations": 17342,
      "number_observations_unique": 3117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 1.291
        },
        {
          "type": "I/SigI",
          "value": 1.980
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.210],
      "number_observations": 17163,
      "number_observations_unique": 3066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 1.088
        },
        {
          "type": "I/SigI",
          "value": 2.510
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.270],
      "number_observations": 16567,
      "number_observations_unique": 2947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.896
        },
        {
          "type": "I/SigI",
          "value": 3.090
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.330],
      "number_observations": 16242,
      "number_observations_unique": 2875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.789
        },
        {
          "type": "I/SigI",
          "value": 3.630
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.400],
      "number_observations": 15968,
      "number_observations_unique": 2805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.612
        },
        {
          "type": "I/SigI",
          "value": 4.430
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.480],
      "number_observations": 15173,
      "number_observations_unique": 2666,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.480
        },
        {
          "type": "I/SigI",
          "value": 5.680
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.570],
      "number_observations": 15036,
      "number_observations_unique": 2630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.351
        },
        {
          "type": "I/SigI",
          "value": 7.380
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.670],
      "number_observations": 14381,
      "number_observations_unique": 2511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 9.410
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.780],
      "number_observations": 13952,
      "number_observations_unique": 2428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 10.990
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.900],
      "number_observations": 13031,
      "number_observations_unique": 2276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 14.010
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.040],
      "number_observations": 12457,
      "number_observations_unique": 2195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 18.020
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.210],
      "number_observations": 11684,
      "number_observations_unique": 2068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 21.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.400],
      "number_observations": 10705,
      "number_observations_unique": 1930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 25.430
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.630],
      "number_observations": 9863,
      "number_observations_unique": 1823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 29.870
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.300,3.930],
      "number_observations": 9544,
      "number_observations_unique": 1644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 32.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.810,4.300],
      "number_observations": 8774,
      "number_observations_unique": 1512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 36.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [5.550,4.810],
      "number_observations": 7936,
      "number_observations_unique": 1335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 36.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.800,5.550],
      "number_observations": 6705,
      "number_observations_unique": 1123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 35.640
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [9.620,6.800],
      "number_observations": 5134,
      "number_observations_unique": 864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 40.230
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [43.9500,9.620],
      "number_observations": 2686,
      "number_observations_unique": 472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.171
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 41.810
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    }
  ]

}
  

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


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