Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 5ip1.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": "d6946e7642a4a92aed85069af80d6cef",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 66.188,
    "b": 95.960,
    "c": 71.840,
    "alpha": 90.00,
    "beta": 113.37,
    "gamma": 90.00
  },
  "wavelengths": [0.97906],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.98,2.700],
    "number_observations": 157868,
    "number_observations_unique": 41185,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "R(meas)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 10.800
      },
      {
        "type": "Completeness",
        "value": 92.300
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.870,2.700],
      "number_observations": 27467,
      "number_observations_unique": 7154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.657
        },
        {
          "type": "R(meas)",
          "value": 0.763
        },
        {
          "type": "I/SigI",
          "value": 2.130
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.870],
      "number_observations": 26369,
      "number_observations_unique": 6721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "R(meas)",
          "value": 0.447
        },
        {
          "type": "I/SigI",
          "value": 3.670
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.310,3.060],
      "number_observations": 24607,
      "number_observations_unique": 6281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "I/SigI",
          "value": 6.360
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.620,3.310],
      "number_observations": 17092,
      "number_observations_unique": 4474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 9.130
        },
        {
          "type": "Completeness",
          "value": 77.200
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.620],
      "number_observations": 12356,
      "number_observations_unique": 3366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 14.190
        },
        {
          "type": "Completeness",
          "value": 64.800
        }
      ]
    },
    {
      "resolution_limits": [4.670,4.050],
      "number_observations": 17735,
      "number_observations_unique": 4614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 19.200
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [5.700,4.670],
      "number_observations": 14646,
      "number_observations_unique": 3861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 20.330
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [8.010,5.700],
      "number_observations": 11424,
      "number_observations_unique": 3046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 21.480
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [47.980,8.010],
      "number_observations": 6172,
      "number_observations_unique": 1668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 26.180
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	47.980	47.980	3.060
High resolution limit [Å]	2.700	8.010	2.870
R(merge)	0.0840	0.0390	0.3860
R(meas)	0.0970	0.0460	0.4470
Completeness [%]	92.3	97.1	99.8
Multiplicity	3.8	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
47.980	-	8.010	0.0390	0.0460	97.1
8.010	-	5.700	0.0550	0.0640	99.3
5.700	-	4.670	0.0580	0.0670	99.5
4.670	-	4.050	0.0610	0.0710	99.3
4.050	-	3.620	0.0780	0.0910	64.8
3.620	-	3.310	0.1380	0.1600	77.2
3.310	-	3.060	0.2100	0.2430	99.7
3.060	-	2.870	0.3860	0.4470	99.8
2.870	-	2.700	0.6570	0.7630	98.5