Data quality metrics extracted from 4u1s.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": "b2d83daac062afeaff4f157c0a042750",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.17,
    "b": 81.25,
    "c": 110.77,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.625,1.760],
    "number_observations": 370026,
    "number_observations_unique": 46617,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "R(meas)",
        "value": 0.109
      },
      {
        "type": "R(pim)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 16.100
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.760],
      "number_observations": 27217,
      "number_observations_unique": 3399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.014
        },
        {
          "type": "R(pim)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.810],
      "number_observations": 26583,
      "number_observations_unique": 3293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.777
        },
        {
          "type": "R(pim)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.860],
      "number_observations": 26165,
      "number_observations_unique": 3240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.602
        },
        {
          "type": "R(pim)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.910],
      "number_observations": 25209,
      "number_observations_unique": 3127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "R(pim)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.970],
      "number_observations": 24483,
      "number_observations_unique": 3036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.030],
      "number_observations": 23664,
      "number_observations_unique": 2932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.100],
      "number_observations": 23052,
      "number_observations_unique": 2869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.180],
      "number_observations": 21820,
      "number_observations_unique": 2708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.270],
      "number_observations": 21207,
      "number_observations_unique": 2650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 3.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.370],
      "number_observations": 20228,
      "number_observations_unique": 2534,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 4.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 18895,
      "number_observations_unique": 2402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.620],
      "number_observations": 17822,
      "number_observations_unique": 2280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.780],
      "number_observations": 16578,
      "number_observations_unique": 2143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 8.200
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.970],
      "number_observations": 15732,
      "number_observations_unique": 2025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 10.000
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.210],
      "number_observations": 14333,
      "number_observations_unique": 1844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 11.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.520],
      "number_observations": 12876,
      "number_observations_unique": 1703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 12.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [4.540,3.940],
      "number_observations": 11967,
      "number_observations_unique": 1501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 13.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [5.570,4.540],
      "number_observations": 10134,
      "number_observations_unique": 1294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 13.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [7.870,5.570],
      "number_observations": 7837,
      "number_observations_unique": 1024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 12.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [40.625,7.870],
      "number_observations": 4224,
      "number_observations_unique": 613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 11.800
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    }
  ]

}
  

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


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