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

Data quality metrics extracted from 4hpn.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": "7779720c147657154a797b07a1a9420b",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 121.145,
    "b": 121.145,
    "c": 128.446,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [88.131,1.600],
    "number_observations_unique": 62863,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 14.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.690,1.600],
      "number_observations": 131597,
      "number_observations_unique": 9078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.899
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.690],
      "number_observations": 124765,
      "number_observations_unique": 8599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.630
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.790],
      "number_observations": 117571,
      "number_observations_unique": 8084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.426
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.910],
      "number_observations": 110104,
      "number_observations_unique": 7539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.070],
      "number_observations": 102553,
      "number_observations_unique": 6962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 3.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.260],
      "number_observations": 93499,
      "number_observations_unique": 6321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 4.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.800
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.530],
      "number_observations": 83002,
      "number_observations_unique": 5605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 5.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.800
        }
      ]
    },
    {
      "resolution_limits": [3.580,2.920],
      "number_observations": 70603,
      "number_observations_unique": 4785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 8.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.800
        }
      ]
    },
    {
      "resolution_limits": [5.060,3.580],
      "number_observations": 54682,
      "number_observations_unique": 3746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 15.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        }
      ]
    },
    {
      "resolution_limits": [25.693,5.060],
      "number_observations": 29627,
      "number_observations_unique": 2144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 14.300
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 13.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	88.131	25.693	1.790
High resolution limit [Å]	1.600	5.060	1.690
R(merge)	0.1340	0.0410	0.6300
Completeness [%]	100.0	99.3	100.0
Multiplicity	14.6	13.8	14.5

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
25.693	-	5.060	0.0410	99.3	13.8
5.060	-	3.580	0.0420	100.0	14.6
3.580	-	2.920	0.0730	100.0	14.8
2.920	-	2.530	0.1260	100.0	14.8
2.530	-	2.260	0.1620	100.0	14.8
2.260	-	2.070	0.1930	100.0	14.7
2.070	-	1.910	0.2570	100.0	14.6
1.910	-	1.790	0.4260	100.0	14.5
1.790	-	1.690	0.6300	100.0	14.5
1.690	-	1.600	0.8990	100.0	14.5