Data quality metrics extracted from 4twu.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": "1f49819255a23fd0d5fa37467b8bcd6f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.66,
    "b": 30.35,
    "c": 56.94,
    "alpha": 90.00,
    "beta": 98.42,
    "gamma": 90.00
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [21.90,1.080],
    "number_observations": 297036,
    "number_observations_unique": 59805,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "R(meas)",
        "value": 0.101
      },
      {
        "type": "I/SigI",
        "value": 9.980
      },
      {
        "type": "Completeness",
        "value": 96.100
      },
      {
        "type": "Redundancy",
        "value": 5.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.110,1.080],
      "number_observations": 12710,
      "number_observations_unique": 3370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.572
        },
        {
          "type": "R(meas)",
          "value": 0.668
        },
        {
          "type": "I/SigI",
          "value": 2.220
        },
        {
          "type": "Completeness",
          "value": 74.300
        }
      ]
    },
    {
      "resolution_limits": [1.140,1.110],
      "number_observations": 17849,
      "number_observations_unique": 4098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "R(meas)",
          "value": 0.492
        },
        {
          "type": "I/SigI",
          "value": 3.190
        },
        {
          "type": "Completeness",
          "value": 91.200
        }
      ]
    },
    {
      "resolution_limits": [1.170,1.140],
      "number_observations": 21156,
      "number_observations_unique": 4161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "R(meas)",
          "value": 0.367
        },
        {
          "type": "I/SigI",
          "value": 4.450
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [1.210,1.170],
      "number_observations": 20830,
      "number_observations_unique": 4081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "R(meas)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 5.090
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [1.250,1.210],
      "number_observations": 20491,
      "number_observations_unique": 4021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 5.770
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.250],
      "number_observations": 19728,
      "number_observations_unique": 3850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "R(meas)",
          "value": 0.236
        },
        {
          "type": "I/SigI",
          "value": 6.740
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.290],
      "number_observations": 19126,
      "number_observations_unique": 3735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.203
        },
        {
          "type": "I/SigI",
          "value": 7.690
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.340],
      "number_observations": 18512,
      "number_observations_unique": 3601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 8.580
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [1.460,1.390],
      "number_observations": 18015,
      "number_observations_unique": 3504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 9.700
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [1.530,1.460],
      "number_observations": 17066,
      "number_observations_unique": 3322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 11.500
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.530],
      "number_observations": 16469,
      "number_observations_unique": 3200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 12.710
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.610],
      "number_observations": 15596,
      "number_observations_unique": 3036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 13.830
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.710],
      "number_observations": 14547,
      "number_observations_unique": 2831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 14.740
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.830],
      "number_observations": 13630,
      "number_observations_unique": 2677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 16.260
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.160,1.970],
      "number_observations": 12469,
      "number_observations_unique": 2464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 17.480
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.160],
      "number_observations": 11270,
      "number_observations_unique": 2219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 18.120
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.410],
      "number_observations": 10063,
      "number_observations_unique": 1993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 18.540
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.420,2.790],
      "number_observations": 8386,
      "number_observations_unique": 1678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 18.930
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [4.830,3.420],
      "number_observations": 6100,
      "number_observations_unique": 1281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 18.670
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [21.90,4.830],
      "number_observations": 3023,
      "number_observations_unique": 683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 17.910
        },
        {
          "type": "Completeness",
          "value": 89.800
        }
      ]
    }
  ]

}
  

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


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